REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dso_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AGALGKTHLK NSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.667 176.870 -0.338 0.000 1.165 4 L CA 0.000 54.716 54.840 -0.206 0.000 0.813 4 L CB 0.000 41.939 42.059 -0.200 0.000 0.961 5 V N 2.638 122.359 119.914 -0.321 0.000 2.483 5 V HA 0.445 4.417 4.120 -0.247 0.000 0.295 5 V C -0.553 175.270 176.094 -0.451 0.000 1.035 5 V CA -0.362 61.738 62.300 -0.333 0.000 0.896 5 V CB 1.842 33.560 31.823 -0.174 0.000 0.986 5 V HN 0.608 nan 8.190 nan 0.000 0.447 6 H N 2.404 121.257 119.070 -0.361 0.000 2.718 6 H HA 0.526 4.934 4.556 -0.247 0.000 0.295 6 H C -0.657 174.338 175.328 -0.556 0.000 1.051 6 H CA -0.734 54.869 56.048 -0.742 0.000 1.260 6 H CB 1.540 30.468 29.762 -1.391 0.000 1.403 6 H HN 0.463 nan 8.280 nan 0.000 0.488 7 V N 2.358 122.163 119.914 -0.181 0.000 2.465 7 V HA 0.369 4.341 4.120 -0.247 0.000 0.279 7 V C 0.750 176.876 176.094 0.054 0.000 1.045 7 V CA -0.896 61.351 62.300 -0.087 0.000 0.938 7 V CB 1.101 32.906 31.823 -0.031 0.000 0.986 7 V HN 0.878 nan 8.190 nan 0.000 0.467 8 A N 3.823 126.592 122.820 -0.085 0.000 2.511 8 A HA 0.475 4.647 4.320 -0.247 0.000 0.242 8 A C 0.507 178.121 177.584 0.048 0.000 1.069 8 A CA 0.210 52.223 52.037 -0.039 0.000 0.763 8 A CB 0.342 19.166 19.000 -0.293 0.000 1.001 8 A HN 0.939 nan 8.150 nan 0.000 0.498 9 S N 2.579 118.323 115.700 0.073 0.000 2.774 9 S HA 0.442 4.764 4.470 -0.247 0.000 0.297 9 S C -0.469 174.196 174.600 0.108 0.000 1.143 9 S CA -0.652 57.600 58.200 0.086 0.000 1.090 9 S CB 0.283 63.537 63.200 0.089 0.000 1.019 9 S HN 0.802 nan 8.310 nan 0.000 0.482 10 V N 4.861 124.854 119.914 0.132 0.000 2.617 10 V HA 0.042 4.014 4.120 -0.247 0.000 0.304 10 V C 0.599 176.818 176.094 0.208 0.000 1.040 10 V CA 0.036 62.457 62.300 0.202 0.000 1.149 10 V CB -0.309 31.640 31.823 0.210 0.000 0.914 10 V HN 0.824 nan 8.190 nan 0.000 0.487 11 E N 2.987 123.368 120.200 0.301 0.000 2.465 11 E HA 0.051 4.253 4.350 -0.247 0.000 0.260 11 E C 0.162 176.842 176.600 0.132 0.000 0.980 11 E CA 0.005 56.562 56.400 0.261 0.000 0.927 11 E CB 0.162 30.127 29.700 0.442 0.000 0.934 11 E HN 0.544 nan 8.360 nan 0.000 0.459 12 K N 1.857 122.303 120.400 0.077 0.000 2.430 12 K HA 0.065 4.237 4.320 -0.247 0.000 0.280 12 K C 0.983 177.551 176.600 -0.053 0.000 1.063 12 K CA 1.096 57.397 56.287 0.023 0.000 1.071 12 K CB -0.257 32.255 32.500 0.020 0.000 0.899 12 K HN 0.690 nan 8.250 nan 0.000 0.473 13 G N 3.558 112.337 108.800 -0.034 0.000 2.189 13 G HA2 -0.300 3.512 3.960 -0.247 0.000 0.267 13 G HA3 -0.300 3.512 3.960 -0.247 0.000 0.267 13 G C -0.124 174.703 174.900 -0.121 0.000 0.975 13 G CA 0.327 45.388 45.100 -0.064 0.000 0.644 13 G HN 0.601 nan 8.290 nan 0.000 0.537 14 R N 0.633 121.035 120.500 -0.163 0.000 2.615 14 R HA 0.666 4.858 4.340 -0.247 0.000 0.270 14 R C 0.570 176.855 176.300 -0.024 0.000 1.081 14 R CA 0.546 56.461 56.100 -0.309 0.000 1.154 14 R CB 1.067 30.960 30.300 -0.678 0.000 1.063 14 R HN 0.809 nan 8.270 nan 0.000 0.519 15 S N -0.406 115.260 115.700 -0.056 0.000 2.840 15 S HA 0.133 4.455 4.470 -0.247 0.000 0.307 15 S C 0.751 175.405 174.600 0.090 0.000 1.180 15 S CA -0.828 57.466 58.200 0.158 0.000 0.846 15 S CB 0.352 63.614 63.200 0.102 0.000 1.233 15 S HN 0.691 nan 8.310 nan 0.000 0.548 16 Y N 1.920 122.103 120.300 -0.196 0.000 2.102 16 Y HA -0.238 4.345 4.550 0.055 0.000 0.280 16 Y C 2.032 177.843 175.900 -0.149 0.000 1.178 16 Y CA 2.811 60.590 58.100 -0.535 0.000 1.146 16 Y CB -0.779 37.418 38.460 -0.438 0.000 0.968 16 Y HN 0.810 nan 8.280 nan 0.000 0.504 17 E N 0.378 120.527 120.200 -0.086 0.000 2.085 17 E HA -0.217 3.985 4.350 -0.247 0.000 0.194 17 E C 1.923 178.403 176.600 -0.199 0.000 0.994 17 E CA 1.605 57.919 56.400 -0.145 0.000 0.801 17 E CB -0.420 29.268 29.700 -0.020 0.000 0.743 17 E HN 0.574 nan 8.360 nan 0.000 0.453 18 D N -0.108 120.154 120.400 -0.230 0.000 2.116 18 D HA -0.162 4.330 4.640 -0.247 0.000 0.193 18 D C 1.795 177.959 176.300 -0.227 0.000 0.998 18 D CA 1.128 54.947 54.000 -0.302 0.000 0.836 18 D CB -0.247 40.129 40.800 -0.707 0.000 0.951 18 D HN 0.188 nan 8.370 nan 0.000 0.449 19 F N 0.765 120.699 119.950 -0.025 0.000 2.206 19 F HA -0.086 4.275 4.527 -0.276 0.000 0.298 19 F C 2.660 178.218 175.800 -0.404 0.000 1.090 19 F CA 0.517 58.468 58.000 -0.083 0.000 1.323 19 F CB -0.600 38.521 39.000 0.201 0.000 1.028 19 F HN -0.127 nan 8.300 nan 0.000 0.492 20 Q N 1.099 120.754 119.800 -0.243 0.000 2.135 20 Q HA -0.192 4.000 4.340 -0.247 0.000 0.204 20 Q C 1.982 177.836 176.000 -0.244 0.000 0.981 20 Q CA 1.723 57.323 55.803 -0.338 0.000 0.856 20 Q CB -0.236 28.227 28.738 -0.460 0.000 0.902 20 Q HN 0.268 nan 8.270 nan 0.000 0.425 21 K N -0.898 119.373 120.400 -0.216 0.000 2.063 21 K HA -0.129 4.043 4.320 -0.247 0.000 0.208 21 K C 1.953 178.324 176.600 -0.382 0.000 1.048 21 K CA 1.605 57.791 56.287 -0.168 0.000 0.928 21 K CB -0.128 32.346 32.500 -0.043 0.000 0.713 21 K HN 0.121 nan 8.250 nan 0.000 0.442 22 V N 0.492 120.018 119.914 -0.647 0.000 2.307 22 V HA -0.259 3.713 4.120 -0.247 0.000 0.245 22 V C 1.994 177.785 176.094 -0.505 0.000 1.045 22 V CA 1.625 63.400 62.300 -0.875 0.000 1.024 22 V CB -0.643 30.690 31.823 -0.818 0.000 0.651 22 V HN 0.269 nan 8.190 nan 0.000 0.449 23 Y N 1.772 121.696 120.300 -0.627 0.000 2.030 23 Y HA -0.371 4.041 4.550 -0.231 0.000 0.272 23 Y C 2.458 178.171 175.900 -0.311 0.000 1.185 23 Y CA 2.430 60.196 58.100 -0.557 0.000 1.120 23 Y CB -0.711 37.285 38.460 -0.774 0.000 0.955 23 Y HN 0.321 nan 8.280 nan 0.000 0.495 24 N N -0.393 118.314 118.700 0.011 0.000 2.104 24 N HA -0.252 4.340 4.740 -0.247 0.000 0.190 24 N C 1.964 177.452 175.510 -0.037 0.000 1.024 24 N CA 0.866 53.943 53.050 0.044 0.000 0.853 24 N CB -0.389 38.127 38.487 0.048 0.000 1.008 24 N HN 0.510 nan 8.380 nan 0.000 0.424 25 A N 1.367 124.151 122.820 -0.060 0.000 1.908 25 A HA -0.139 4.033 4.320 -0.247 0.000 0.218 25 A C 2.123 179.652 177.584 -0.090 0.000 1.181 25 A CA 1.158 53.183 52.037 -0.021 0.000 0.627 25 A CB -0.642 18.427 19.000 0.115 0.000 0.818 25 A HN 0.206 nan 8.150 nan 0.000 0.445 26 I N -0.349 120.122 120.570 -0.166 0.000 2.252 26 I HA -0.251 3.771 4.170 -0.247 0.000 0.245 26 I C 2.926 178.997 176.117 -0.078 0.000 1.102 26 I CA 1.031 62.258 61.300 -0.123 0.000 1.385 26 I CB -0.281 37.600 38.000 -0.199 0.000 1.064 26 I HN 0.346 nan 8.210 nan 0.000 0.414 27 A N 0.609 123.315 122.820 -0.190 0.000 1.930 27 A HA -0.134 4.038 4.320 -0.247 0.000 0.217 27 A C 2.167 179.745 177.584 -0.010 0.000 1.175 27 A CA 1.229 53.186 52.037 -0.134 0.000 0.627 27 A CB -0.515 18.383 19.000 -0.171 0.000 0.815 27 A HN 0.273 nan 8.150 nan 0.000 0.443 28 L N -0.134 121.086 121.223 -0.005 0.000 2.056 28 L HA -0.076 4.116 4.340 -0.247 0.000 0.207 28 L C 2.309 179.198 176.870 0.032 0.000 1.078 28 L CA 2.130 56.982 54.840 0.020 0.000 0.749 28 L CB -1.102 40.963 42.059 0.009 0.000 0.901 28 L HN 0.494 nan 8.230 nan 0.000 0.433 29 K N -0.472 119.935 120.400 0.012 0.000 2.217 29 K HA -0.100 4.072 4.320 -0.247 0.000 0.202 29 K C 2.199 178.940 176.600 0.235 0.000 1.051 29 K CA 0.516 56.807 56.287 0.006 0.000 0.952 29 K CB 0.122 32.454 32.500 -0.281 0.000 0.736 29 K HN 0.216 nan 8.250 nan 0.000 0.453 30 L N 0.536 121.940 121.223 0.302 0.000 2.046 30 L HA -0.169 4.023 4.340 -0.247 0.000 0.208 30 L C 2.752 179.734 176.870 0.187 0.000 1.077 30 L CA 1.226 56.220 54.840 0.257 0.000 0.747 30 L CB -0.271 41.852 42.059 0.106 0.000 0.896 30 L HN 0.222 nan 8.230 nan 0.000 0.432 31 R N -0.214 120.366 120.500 0.133 0.000 2.115 31 R HA -0.181 4.011 4.340 -0.247 0.000 0.226 31 R C 1.927 178.302 176.300 0.126 0.000 1.100 31 R CA 1.437 57.605 56.100 0.113 0.000 0.980 31 R CB 0.163 30.512 30.300 0.081 0.000 0.875 31 R HN 0.261 nan 8.270 nan 0.000 0.445 32 E N -0.154 120.121 120.200 0.125 0.000 2.216 32 E HA -0.024 4.178 4.350 -0.247 0.000 0.192 32 E C -0.325 176.363 176.600 0.147 0.000 0.973 32 E CA 0.574 57.040 56.400 0.110 0.000 0.851 32 E CB 0.511 30.250 29.700 0.065 0.000 0.804 32 E HN 0.174 nan 8.360 nan 0.000 0.477 33 D N 0.983 121.508 120.400 0.208 0.000 3.057 33 D HA -0.013 4.479 4.640 -0.247 0.000 0.246 33 D C 0.033 176.528 176.300 0.324 0.000 1.238 33 D CA 0.089 54.262 54.000 0.288 0.000 0.949 33 D CB 0.186 41.227 40.800 0.402 0.000 1.086 33 D HN 0.222 nan 8.370 nan 0.000 0.487 34 D N -0.039 120.496 120.400 0.225 0.000 2.347 34 D HA -0.147 4.345 4.640 -0.247 0.000 0.213 34 D C 1.171 177.539 176.300 0.113 0.000 0.985 34 D CA 0.445 54.571 54.000 0.210 0.000 0.879 34 D CB 0.233 41.178 40.800 0.242 0.000 0.919 34 D HN 0.406 nan 8.370 nan 0.000 0.526 35 E N 0.327 120.472 120.200 -0.091 0.000 2.447 35 E HA -0.113 4.089 4.350 -0.247 0.000 0.195 35 E C 0.514 176.833 176.600 -0.467 0.000 1.028 35 E CA -0.543 55.409 56.400 -0.745 0.000 0.876 35 E CB -0.996 28.218 29.700 -0.808 0.000 0.885 35 E HN 0.345 nan 8.360 nan 0.000 0.500 36 Y N 3.484 123.601 120.300 -0.303 0.000 2.904 36 Y HA -0.072 4.331 4.550 -0.246 0.000 0.336 36 Y C 0.286 175.995 175.900 -0.318 0.000 1.263 36 Y CA 0.947 58.828 58.100 -0.365 0.000 1.547 36 Y CB 0.200 38.195 38.460 -0.774 0.000 1.272 36 Y HN -0.014 nan 8.280 nan 0.000 0.596 37 D N 4.990 124.744 120.400 -1.076 0.000 2.705 37 D HA -0.330 4.162 4.640 -0.247 0.000 0.240 37 D C -0.196 175.915 176.300 -0.315 0.000 1.137 37 D CA 1.409 54.955 54.000 -0.756 0.000 0.677 37 D CB -1.366 38.961 40.800 -0.790 0.000 1.049 37 D HN 0.866 nan 8.370 nan 0.000 0.427 38 N N 0.151 118.697 118.700 -0.257 0.000 2.738 38 N HA -0.300 4.292 4.740 -0.247 0.000 0.249 38 N C -0.302 175.250 175.510 0.069 0.000 1.047 38 N CA 1.221 54.226 53.050 -0.075 0.000 0.707 38 N CB -0.930 37.552 38.487 -0.008 0.000 0.937 38 N HN 0.599 nan 8.380 nan 0.000 0.545 39 Y N -3.243 117.030 120.300 -0.045 0.000 4.668 39 Y HA -0.298 4.104 4.550 -0.247 0.000 0.234 39 Y C 1.627 177.529 175.900 0.004 0.000 1.056 39 Y CA 0.992 59.092 58.100 -0.000 0.000 2.025 39 Y CB -1.961 36.505 38.460 0.011 0.000 1.613 39 Y HN 0.410 nan 8.280 nan 0.000 0.653 40 I N -0.467 120.136 120.570 0.056 0.000 2.406 40 I HA 0.065 4.087 4.170 -0.247 0.000 0.249 40 I C 1.750 177.911 176.117 0.074 0.000 1.122 40 I CA 1.269 62.604 61.300 0.058 0.000 1.431 40 I CB -0.412 37.601 38.000 0.021 0.000 1.087 40 I HN 0.538 nan 8.210 nan 0.000 0.424 41 G N -0.206 108.630 108.800 0.061 0.000 2.710 41 G HA2 -0.287 3.525 3.960 -0.247 0.000 0.668 41 G HA3 -0.287 3.525 3.960 -0.247 0.000 0.668 41 G C -0.289 174.655 174.900 0.072 0.000 1.320 41 G CA -0.342 44.818 45.100 0.100 0.000 0.860 41 G HN 0.135 nan 8.290 nan 0.000 0.538 42 Y N 1.666 121.944 120.300 -0.037 0.000 2.490 42 Y HA 0.258 4.660 4.550 -0.246 0.000 0.281 42 Y C 2.718 178.459 175.900 -0.264 0.000 1.174 42 Y CA 1.370 59.291 58.100 -0.299 0.000 1.295 42 Y CB 0.125 38.041 38.460 -0.908 0.000 1.062 42 Y HN 0.812 nan 8.280 nan 0.000 0.522 43 G N 1.724 110.512 108.800 -0.021 0.000 2.545 43 G HA2 -0.264 3.548 3.960 -0.247 0.000 0.217 43 G HA3 -0.264 3.548 3.960 -0.247 0.000 0.217 43 G C -0.545 174.356 174.900 0.002 0.000 1.218 43 G CA 1.017 46.101 45.100 -0.027 0.000 0.787 43 G HN 0.256 nan 8.290 nan 0.000 0.571 44 P HA -0.090 nan 4.420 nan 0.000 0.215 44 P C 2.156 179.499 177.300 0.072 0.000 1.157 44 P CA 1.007 64.143 63.100 0.060 0.000 0.874 44 P CB -0.218 31.540 31.700 0.098 0.000 0.790 45 V N -0.612 119.347 119.914 0.075 0.000 2.490 45 V HA -0.208 3.764 4.120 -0.247 0.000 0.250 45 V C 2.151 178.251 176.094 0.010 0.000 1.061 45 V CA 1.588 63.921 62.300 0.055 0.000 1.064 45 V CB -1.082 30.781 31.823 0.066 0.000 0.670 45 V HN 0.017 nan 8.190 nan 0.000 0.461 46 L N -0.189 121.019 121.223 -0.024 0.000 2.083 46 L HA -0.104 4.088 4.340 -0.247 0.000 0.209 46 L C 2.598 179.512 176.870 0.074 0.000 1.083 46 L CA 1.838 56.665 54.840 -0.022 0.000 0.752 46 L CB -0.639 41.367 42.059 -0.089 0.000 0.899 46 L HN 0.473 nan 8.230 nan 0.000 0.433 47 V N -1.236 118.742 119.914 0.107 0.000 2.788 47 V HA -0.153 3.819 4.120 -0.247 0.000 0.251 47 V C 2.536 178.809 176.094 0.298 0.000 1.068 47 V CA 1.222 63.660 62.300 0.229 0.000 1.090 47 V CB -0.399 31.518 31.823 0.157 0.000 0.710 47 V HN 0.410 nan 8.190 nan 0.000 0.467 48 R N -0.432 120.191 120.500 0.205 0.000 2.096 48 R HA -0.115 4.077 4.340 -0.247 0.000 0.235 48 R C 2.199 178.582 176.300 0.137 0.000 1.127 48 R CA 2.129 58.385 56.100 0.260 0.000 0.968 48 R CB -0.452 29.917 30.300 0.114 0.000 0.861 48 R HN 0.573 nan 8.270 nan 0.000 0.440 49 L N 0.487 121.710 121.223 0.000 0.000 2.046 49 L HA -0.037 4.155 4.340 -0.247 0.000 0.208 49 L C 2.224 179.072 176.870 -0.036 0.000 1.077 49 L CA 2.154 56.902 54.840 -0.154 0.000 0.747 49 L CB -0.618 41.309 42.059 -0.220 0.000 0.896 49 L HN 0.248 nan 8.230 nan 0.000 0.432 50 A N -0.553 122.349 122.820 0.137 0.000 1.972 50 A HA -0.253 3.919 4.320 -0.247 0.000 0.219 50 A C 2.240 179.988 177.584 0.273 0.000 1.169 50 A CA 1.592 53.749 52.037 0.200 0.000 0.635 50 A CB -1.284 17.878 19.000 0.269 0.000 0.810 50 A HN 0.829 nan 8.150 nan 0.000 0.446 51 W N -0.225 121.219 121.300 0.241 0.000 2.409 51 W HA -0.138 4.373 4.660 -0.249 0.000 0.299 51 W C 1.758 178.419 176.519 0.237 0.000 1.203 51 W CA 1.544 59.056 57.345 0.279 0.000 1.298 51 W CB -0.651 29.033 29.460 0.372 0.000 1.127 51 W HN 0.545 nan 8.180 nan 0.000 0.528 52 H N 1.281 120.089 119.070 -0.437 0.000 2.423 52 H HA -0.149 4.258 4.556 -0.247 0.000 0.297 52 H C 2.205 177.326 175.328 -0.345 0.000 1.075 52 H CA 2.048 57.728 56.048 -0.613 0.000 1.342 52 H CB 0.096 29.611 29.762 -0.412 0.000 1.395 52 H HN 0.321 nan 8.280 nan 0.000 0.530 53 I N -1.481 119.030 120.570 -0.099 0.000 2.761 53 I HA -0.041 3.981 4.170 -0.247 0.000 0.261 53 I C 1.962 178.095 176.117 0.027 0.000 1.198 53 I CA 0.891 62.175 61.300 -0.025 0.000 1.482 53 I CB 0.054 38.062 38.000 0.014 0.000 1.100 53 I HN -0.098 nan 8.210 nan 0.000 0.445 54 S N 1.319 117.030 115.700 0.019 0.000 2.458 54 S HA 0.168 4.490 4.470 -0.247 0.000 0.223 54 S C 2.007 176.644 174.600 0.062 0.000 1.019 54 S CA 0.672 58.910 58.200 0.064 0.000 0.937 54 S CB -0.425 62.832 63.200 0.095 0.000 0.788 54 S HN 0.665 nan 8.310 nan 0.000 0.511 55 G N 2.014 110.730 108.800 -0.141 0.000 2.625 55 G HA2 -0.123 3.689 3.960 -0.247 0.000 0.214 55 G HA3 -0.123 3.689 3.960 -0.247 0.000 0.214 55 G C 1.334 176.157 174.900 -0.128 0.000 1.132 55 G CA 1.320 46.253 45.100 -0.279 0.000 0.782 55 G HN 0.613 nan 8.290 nan 0.000 0.538 56 T N -3.749 110.780 114.554 -0.042 0.000 3.148 56 T HA 0.021 4.223 4.350 -0.247 0.000 0.253 56 T C 0.781 175.545 174.700 0.107 0.000 1.134 56 T CA -0.671 61.441 62.100 0.020 0.000 1.051 56 T CB -0.085 68.812 68.868 0.049 0.000 0.959 56 T HN 0.201 nan 8.240 nan 0.000 0.525 57 W N 2.931 124.204 121.300 -0.046 0.000 2.181 57 W HA 0.439 4.954 4.660 -0.241 0.000 0.335 57 W C -0.638 175.843 176.519 -0.064 0.000 1.310 57 W CA -0.632 56.698 57.345 -0.024 0.000 1.226 57 W CB 0.499 29.957 29.460 -0.004 0.000 1.155 57 W HN 0.026 nan 8.180 nan 0.000 0.565 58 D N 4.999 124.966 120.400 -0.721 0.000 2.469 58 D HA 0.072 4.564 4.640 -0.247 0.000 0.251 58 D C 1.014 176.541 176.300 -1.289 0.000 1.173 58 D CA -0.413 53.122 54.000 -0.775 0.000 0.882 58 D CB 1.206 41.801 40.800 -0.341 0.000 1.129 58 D HN 0.588 nan 8.370 nan 0.000 0.549 59 K N 2.781 122.230 120.400 -1.585 0.000 2.281 59 K HA -0.197 3.975 4.320 -0.247 0.000 0.203 59 K C 0.555 176.719 176.600 -0.728 0.000 1.046 59 K CA 1.235 56.676 56.287 -1.409 0.000 0.938 59 K CB -0.179 31.741 32.500 -0.967 0.000 0.737 59 K HN 0.450 nan 8.250 nan 0.000 0.458 60 H N 1.344 120.163 119.070 -0.419 0.000 2.363 60 H HA -0.063 4.345 4.556 -0.246 0.000 0.301 60 H C 0.882 176.094 175.328 -0.194 0.000 1.074 60 H CA 1.654 57.558 56.048 -0.239 0.000 1.354 60 H CB 0.121 29.769 29.762 -0.190 0.000 1.397 60 H HN 0.639 nan 8.280 nan 0.000 0.516 61 D N -1.969 118.368 120.400 -0.105 0.000 2.503 61 D HA 0.032 4.524 4.640 -0.247 0.000 0.218 61 D C -0.016 176.229 176.300 -0.091 0.000 1.183 61 D CA -0.259 53.693 54.000 -0.079 0.000 0.827 61 D CB -0.260 40.509 40.800 -0.052 0.000 1.034 61 D HN 0.076 nan 8.370 nan 0.000 0.510 62 N N 0.547 119.159 118.700 -0.148 0.000 2.747 62 N HA -0.170 4.422 4.740 -0.247 0.000 0.249 62 N C -0.769 174.814 175.510 0.121 0.000 1.107 62 N CA 1.237 54.307 53.050 0.032 0.000 0.707 62 N CB -1.693 36.825 38.487 0.052 0.000 1.054 62 N HN 0.590 nan 8.380 nan 0.000 0.555 63 T N -2.969 111.596 114.554 0.018 0.000 2.902 63 T HA 0.714 4.916 4.350 -0.247 0.000 0.280 63 T C 1.193 176.012 174.700 0.199 0.000 0.992 63 T CA 0.234 62.409 62.100 0.124 0.000 1.015 63 T CB 1.686 70.581 68.868 0.043 0.000 1.044 63 T HN 1.075 nan 8.240 nan 0.000 0.520 64 G N -0.017 108.922 108.800 0.232 0.000 2.645 64 G HA2 0.352 4.164 3.960 -0.247 0.000 0.246 64 G HA3 0.352 4.164 3.960 -0.247 0.000 0.246 64 G C 0.335 175.455 174.900 0.367 0.000 1.322 64 G CA 0.019 45.265 45.100 0.244 0.000 0.898 64 G HN 2.765 nan 8.290 nan 0.000 0.573 65 G N -2.987 105.999 108.800 0.310 0.000 2.655 65 G HA2 0.351 4.163 3.960 -0.247 0.000 0.680 65 G HA3 0.351 4.163 3.960 -0.247 0.000 0.680 65 G C 1.025 176.007 174.900 0.137 0.000 1.302 65 G CA 1.032 46.267 45.100 0.225 0.000 0.872 65 G HN 2.472 nan 8.290 nan 0.000 0.540 66 S N -1.317 114.424 115.700 0.067 0.000 2.558 66 S HA 0.059 4.381 4.470 -0.247 0.000 0.217 66 S C 1.766 176.425 174.600 0.100 0.000 0.975 66 S CA 1.316 59.577 58.200 0.101 0.000 0.912 66 S CB -0.138 63.105 63.200 0.070 0.000 0.776 66 S HN 1.267 nan 8.310 nan 0.000 0.526 67 Y N 3.007 123.262 120.300 -0.075 0.000 2.114 67 Y HA -0.060 4.342 4.550 -0.248 0.000 0.282 67 Y C 2.304 178.145 175.900 -0.097 0.000 1.165 67 Y CA 1.766 59.778 58.100 -0.147 0.000 1.148 67 Y CB -0.883 37.373 38.460 -0.340 0.000 0.972 67 Y HN 0.366 nan 8.280 nan 0.000 0.504 68 G N -1.729 107.093 108.800 0.036 0.000 2.777 68 G HA2 0.202 4.013 3.960 -0.247 0.000 0.211 68 G HA3 0.202 4.013 3.960 -0.247 0.000 0.211 68 G C 1.205 176.173 174.900 0.115 0.000 1.149 68 G CA 0.271 45.400 45.100 0.049 0.000 0.785 68 G HN 0.903 nan 8.290 nan 0.000 0.536 69 G N 0.586 109.486 108.800 0.168 0.000 2.273 69 G HA2 -0.303 3.509 3.960 -0.247 0.000 0.280 69 G HA3 -0.303 3.509 3.960 -0.247 0.000 0.280 69 G C 1.107 176.217 174.900 0.351 0.000 1.047 69 G CA 1.354 46.628 45.100 0.289 0.000 0.869 69 G HN 1.073 nan 8.290 nan 0.000 0.502 70 T N -3.337 111.440 114.554 0.373 0.000 3.118 70 T HA -0.026 4.176 4.350 -0.247 0.000 0.260 70 T C 1.770 176.704 174.700 0.391 0.000 1.139 70 T CA 1.268 63.659 62.100 0.484 0.000 1.085 70 T CB -0.093 69.047 68.868 0.454 0.000 0.934 70 T HN 0.697 nan 8.240 nan 0.000 0.518 71 Y N 3.505 123.937 120.300 0.221 0.000 2.315 71 Y HA -0.157 4.245 4.550 -0.247 0.000 0.288 71 Y C 2.409 178.371 175.900 0.104 0.000 1.154 71 Y CA 1.291 59.460 58.100 0.115 0.000 1.229 71 Y CB -0.349 38.064 38.460 -0.078 0.000 0.980 71 Y HN 0.312 nan 8.280 nan 0.000 0.540 72 R N -0.901 119.583 120.500 -0.026 0.000 2.285 72 R HA -0.043 4.149 4.340 -0.247 0.000 0.213 72 R C -0.530 175.445 176.300 -0.541 0.000 1.068 72 R CA 0.340 56.261 56.100 -0.298 0.000 1.004 72 R CB -0.769 29.459 30.300 -0.120 0.000 0.873 72 R HN 0.191 nan 8.270 nan 0.000 0.467 73 F N 0.969 120.871 119.950 -0.080 0.000 2.397 73 F HA 0.290 4.669 4.527 -0.246 0.000 0.331 73 F C 1.374 177.113 175.800 -0.103 0.000 1.090 73 F CA -1.201 56.748 58.000 -0.086 0.000 1.065 73 F CB 1.186 40.181 39.000 -0.009 0.000 1.184 73 F HN -0.307 nan 8.300 nan 0.000 0.499 74 K N 1.780 122.231 120.400 0.085 0.000 2.044 74 K HA -0.211 3.961 4.320 -0.247 0.000 0.210 74 K C 1.998 178.658 176.600 0.099 0.000 1.049 74 K CA 1.512 57.822 56.287 0.038 0.000 0.927 74 K CB -0.228 32.285 32.500 0.021 0.000 0.713 74 K HN 0.605 nan 8.250 nan 0.000 0.443 75 K N 0.563 121.026 120.400 0.105 0.000 2.020 75 K HA -0.237 3.935 4.320 -0.247 0.000 0.212 75 K C 2.118 178.782 176.600 0.106 0.000 1.050 75 K CA 2.187 58.528 56.287 0.089 0.000 0.929 75 K CB -0.181 32.362 32.500 0.071 0.000 0.714 75 K HN 0.328 nan 8.250 nan 0.000 0.443 76 E N -0.664 119.620 120.200 0.140 0.000 2.072 76 E HA -0.163 4.039 4.350 -0.247 0.000 0.190 76 E C 1.936 178.614 176.600 0.129 0.000 0.982 76 E CA 0.733 57.226 56.400 0.156 0.000 0.803 76 E CB -0.223 29.607 29.700 0.217 0.000 0.755 76 E HN 0.331 nan 8.360 nan 0.000 0.453 77 F N 1.383 121.217 119.950 -0.193 0.000 2.269 77 F HA -0.079 4.299 4.527 -0.248 0.000 0.301 77 F C 1.492 177.214 175.800 -0.131 0.000 1.082 77 F CA 1.535 59.282 58.000 -0.422 0.000 1.360 77 F CB 0.051 38.671 39.000 -0.634 0.000 1.041 77 F HN 0.028 nan 8.300 nan 0.000 0.512 78 N N -0.464 118.286 118.700 0.083 0.000 2.236 78 N HA -0.065 4.527 4.740 -0.247 0.000 0.196 78 N C -0.347 175.186 175.510 0.040 0.000 1.114 78 N CA -0.222 52.859 53.050 0.053 0.000 0.859 78 N CB -0.037 38.506 38.487 0.092 0.000 0.982 78 N HN 0.069 nan 8.380 nan 0.000 0.493 79 D N 1.812 122.245 120.400 0.055 0.000 2.662 79 D HA -0.065 4.427 4.640 -0.247 0.000 0.233 79 D C -1.563 174.768 176.300 0.052 0.000 1.129 79 D CA -1.114 52.923 54.000 0.063 0.000 0.851 79 D CB 1.080 41.932 40.800 0.087 0.000 1.152 79 D HN 0.143 nan 8.370 nan 0.000 0.507 80 P HA -0.055 nan 4.420 nan 0.000 0.221 80 P C 0.996 178.342 177.300 0.075 0.000 1.150 80 P CA 0.649 63.780 63.100 0.051 0.000 0.800 80 P CB 0.194 31.924 31.700 0.049 0.000 0.787 81 S N -0.560 115.197 115.700 0.095 0.000 2.507 81 S HA -0.036 4.286 4.470 -0.247 0.000 0.235 81 S C 1.286 176.019 174.600 0.221 0.000 0.988 81 S CA 0.722 59.012 58.200 0.150 0.000 0.944 81 S CB -0.770 62.496 63.200 0.110 0.000 0.762 81 S HN 0.213 nan 8.310 nan 0.000 0.526 82 N N 1.580 120.361 118.700 0.136 0.000 2.268 82 N HA 0.294 4.886 4.740 -0.247 0.000 0.204 82 N C 0.041 175.528 175.510 -0.038 0.000 1.124 82 N CA -0.025 53.064 53.050 0.065 0.000 0.838 82 N CB 0.190 38.735 38.487 0.097 0.000 0.994 82 N HN 0.344 nan 8.380 nan 0.000 0.489 83 A N -0.122 122.700 122.820 0.002 0.000 2.524 83 A HA 0.451 4.623 4.320 -0.247 0.000 0.250 83 A C 1.463 179.027 177.584 -0.034 0.000 1.078 83 A CA 0.849 52.874 52.037 -0.019 0.000 0.761 83 A CB -0.242 18.771 19.000 0.021 0.000 1.012 83 A HN 0.439 nan 8.150 nan 0.000 0.500 84 G N 1.187 109.953 108.800 -0.057 0.000 2.254 84 G HA2 -0.247 3.565 3.960 -0.247 0.000 0.225 84 G HA3 -0.247 3.565 3.960 -0.247 0.000 0.225 84 G C 0.829 175.694 174.900 -0.058 0.000 1.003 84 G CA 0.327 45.393 45.100 -0.057 0.000 0.622 84 G HN 0.772 nan 8.290 nan 0.000 0.507 85 L N 0.767 121.925 121.223 -0.109 0.000 2.465 85 L HA 0.028 4.220 4.340 -0.247 0.000 0.224 85 L C 2.843 179.704 176.870 -0.015 0.000 1.145 85 L CA 1.421 56.191 54.840 -0.116 0.000 0.834 85 L CB -0.271 41.638 42.059 -0.250 0.000 0.944 85 L HN 0.300 nan 8.230 nan 0.000 0.451 86 Q N 0.005 119.767 119.800 -0.064 0.000 2.135 86 Q HA -0.192 4.000 4.340 -0.247 0.000 0.204 86 Q C 1.913 178.048 176.000 0.225 0.000 0.981 86 Q CA 1.433 57.257 55.803 0.034 0.000 0.856 86 Q CB -0.240 28.491 28.738 -0.011 0.000 0.902 86 Q HN 0.445 nan 8.270 nan 0.000 0.425 87 N N -0.461 118.330 118.700 0.151 0.000 2.289 87 N HA -0.084 4.508 4.740 -0.247 0.000 0.184 87 N C 1.645 177.259 175.510 0.173 0.000 1.016 87 N CA 1.362 54.514 53.050 0.171 0.000 0.872 87 N CB -0.379 38.182 38.487 0.124 0.000 0.973 87 N HN 0.409 nan 8.380 nan 0.000 0.433 88 G N -0.253 108.629 108.800 0.138 0.000 2.426 88 G HA2 -0.158 3.654 3.960 -0.247 0.000 0.214 88 G HA3 -0.158 3.654 3.960 -0.247 0.000 0.214 88 G C 1.352 176.366 174.900 0.190 0.000 1.156 88 G CA -0.144 45.016 45.100 0.099 0.000 0.802 88 G HN 0.211 nan 8.290 nan 0.000 0.534 89 F N 1.648 121.690 119.950 0.154 0.000 2.069 89 F HA -0.043 4.336 4.527 -0.246 0.000 0.298 89 F C 2.610 178.543 175.800 0.222 0.000 1.113 89 F CA 1.816 59.982 58.000 0.275 0.000 1.214 89 F CB 0.044 39.330 39.000 0.478 0.000 0.978 89 F HN -0.011 nan 8.300 nan 0.000 0.474 90 K N -0.351 120.236 120.400 0.311 0.000 2.147 90 K HA -0.164 4.008 4.320 -0.247 0.000 0.205 90 K C 1.920 178.505 176.600 -0.025 0.000 1.049 90 K CA 1.470 57.844 56.287 0.145 0.000 0.936 90 K CB -0.856 31.766 32.500 0.202 0.000 0.722 90 K HN 0.377 nan 8.250 nan 0.000 0.446 91 F N 0.670 120.490 119.950 -0.217 0.000 2.095 91 F HA -0.176 4.202 4.527 -0.249 0.000 0.298 91 F C 1.467 177.086 175.800 -0.301 0.000 1.104 91 F CA 1.486 59.238 58.000 -0.414 0.000 1.232 91 F CB -0.014 38.598 39.000 -0.646 0.000 0.987 91 F HN -0.077 nan 8.300 nan 0.000 0.475 92 L N -0.276 120.904 121.223 -0.070 0.000 2.240 92 L HA -0.126 4.066 4.340 -0.247 0.000 0.211 92 L C 2.402 179.120 176.870 -0.254 0.000 1.106 92 L CA 0.949 55.702 54.840 -0.145 0.000 0.793 92 L CB -0.748 41.288 42.059 -0.038 0.000 0.927 92 L HN 0.193 nan 8.230 nan 0.000 0.446 93 E N 0.531 120.548 120.200 -0.304 0.000 2.086 93 E HA -0.256 3.946 4.350 -0.247 0.000 0.200 93 E C -0.472 176.025 176.600 -0.172 0.000 1.012 93 E CA 1.905 58.153 56.400 -0.254 0.000 0.812 93 E CB -0.775 28.797 29.700 -0.214 0.000 0.743 93 E HN 0.377 nan 8.360 nan 0.000 0.453 94 P HA -0.150 nan 4.420 nan 0.000 0.216 94 P C 1.297 178.498 177.300 -0.164 0.000 1.150 94 P CA 1.224 64.213 63.100 -0.186 0.000 0.837 94 P CB -0.050 31.506 31.700 -0.240 0.000 0.786 95 I N -1.920 118.548 120.570 -0.171 0.000 2.315 95 I HA -0.247 3.775 4.170 -0.247 0.000 0.248 95 I C 2.545 178.676 176.117 0.023 0.000 1.117 95 I CA 1.313 62.574 61.300 -0.064 0.000 1.404 95 I CB -0.728 37.208 38.000 -0.108 0.000 1.071 95 I HN 0.069 nan 8.210 nan 0.000 0.419 96 H N 1.008 119.978 119.070 -0.166 0.000 2.387 96 H HA -0.194 4.213 4.556 -0.248 0.000 0.299 96 H C 2.224 177.445 175.328 -0.178 0.000 1.090 96 H CA 1.286 57.221 56.048 -0.188 0.000 1.332 96 H CB 0.299 29.932 29.762 -0.215 0.000 1.386 96 H HN 0.143 nan 8.280 nan 0.000 0.516 97 K N 0.452 120.800 120.400 -0.086 0.000 2.057 97 K HA -0.174 3.998 4.320 -0.247 0.000 0.207 97 K C 2.159 178.638 176.600 -0.202 0.000 1.049 97 K CA 1.592 57.785 56.287 -0.158 0.000 0.931 97 K CB 0.023 32.440 32.500 -0.137 0.000 0.714 97 K HN 0.330 nan 8.250 nan 0.000 0.440 98 E N -0.730 119.324 120.200 -0.244 0.000 2.204 98 E HA -0.113 4.089 4.350 -0.247 0.000 0.194 98 E C -0.448 175.736 176.600 -0.692 0.000 0.989 98 E CA 0.778 56.893 56.400 -0.476 0.000 0.824 98 E CB 0.248 29.618 29.700 -0.550 0.000 0.756 98 E HN 0.162 nan 8.360 nan 0.000 0.477 99 F N 0.014 119.817 119.950 -0.245 0.000 2.584 99 F HA 0.295 4.678 4.527 -0.240 0.000 0.328 99 F C -1.987 173.453 175.800 -0.601 0.000 1.407 99 F CA -1.912 55.795 58.000 -0.488 0.000 1.145 99 F CB 1.737 40.319 39.000 -0.696 0.000 1.440 99 F HN -0.034 nan 8.300 nan 0.000 0.580 100 P HA -0.114 nan 4.420 nan 0.000 0.237 100 P C 1.300 178.526 177.300 -0.122 0.000 1.178 100 P CA 0.957 63.911 63.100 -0.243 0.000 0.766 100 P CB -0.074 31.529 31.700 -0.161 0.000 0.876 101 W N -0.490 120.839 121.300 0.048 0.000 2.678 101 W HA 0.226 4.736 4.660 -0.249 0.000 0.256 101 W C 0.631 177.212 176.519 0.104 0.000 1.280 101 W CA -0.501 56.874 57.345 0.050 0.000 1.345 101 W CB -1.111 28.369 29.460 0.032 0.000 1.118 101 W HN -0.150 nan 8.180 nan 0.000 0.629 102 I N 3.670 124.037 120.570 -0.337 0.000 2.519 102 I HA 0.078 4.100 4.170 -0.247 0.000 0.287 102 I C 1.038 177.219 176.117 0.107 0.000 1.047 102 I CA -0.199 61.033 61.300 -0.113 0.000 1.381 102 I CB 1.230 38.949 38.000 -0.469 0.000 1.417 102 I HN -0.115 nan 8.210 nan 0.000 0.540 103 S N 4.208 119.977 115.700 0.115 0.000 2.603 103 S HA 0.173 4.495 4.470 -0.247 0.000 0.268 103 S C 0.995 175.492 174.600 -0.172 0.000 1.317 103 S CA -0.394 57.827 58.200 0.035 0.000 1.012 103 S CB 1.626 64.826 63.200 0.000 0.000 0.926 103 S HN 0.744 nan 8.310 nan 0.000 0.539 104 S N 2.330 117.889 115.700 -0.234 0.000 2.359 104 S HA -0.064 4.258 4.470 -0.247 0.000 0.223 104 S C 2.148 176.297 174.600 -0.753 0.000 1.039 104 S CA 1.604 59.423 58.200 -0.635 0.000 1.042 104 S CB -1.308 61.709 63.200 -0.305 0.000 0.915 104 S HN 0.976 nan 8.310 nan 0.000 0.439 105 G N 1.437 110.077 108.800 -0.266 0.000 2.440 105 G HA2 -0.244 3.568 3.960 -0.247 0.000 0.218 105 G HA3 -0.244 3.568 3.960 -0.247 0.000 0.218 105 G C 1.040 175.936 174.900 -0.006 0.000 1.154 105 G CA 1.203 46.266 45.100 -0.062 0.000 0.767 105 G HN 0.394 nan 8.290 nan 0.000 0.552 106 D N -0.216 120.186 120.400 0.002 0.000 2.144 106 D HA -0.056 4.436 4.640 -0.247 0.000 0.200 106 D C 2.355 178.741 176.300 0.142 0.000 0.978 106 D CA 0.373 54.534 54.000 0.267 0.000 0.833 106 D CB -0.238 40.797 40.800 0.391 0.000 0.961 106 D HN 0.249 nan 8.370 nan 0.000 0.470 107 L N -0.157 120.948 121.223 -0.195 0.000 2.056 107 L HA -0.094 4.098 4.340 -0.247 0.000 0.207 107 L C 1.800 178.578 176.870 -0.153 0.000 1.078 107 L CA 1.442 56.089 54.840 -0.322 0.000 0.749 107 L CB -0.491 41.176 42.059 -0.653 0.000 0.901 107 L HN -0.125 nan 8.230 nan 0.000 0.433 108 F N -0.107 119.819 119.950 -0.040 0.000 2.146 108 F HA -0.131 4.249 4.527 -0.245 0.000 0.298 108 F C 2.895 178.714 175.800 0.032 0.000 1.096 108 F CA 1.124 59.123 58.000 -0.001 0.000 1.275 108 F CB -1.727 37.298 39.000 0.041 0.000 1.008 108 F HN 0.323 nan 8.300 nan 0.000 0.480 109 S N 0.135 115.997 115.700 0.269 0.000 2.406 109 S HA -0.122 4.200 4.470 -0.247 0.000 0.228 109 S C 1.947 176.644 174.600 0.162 0.000 1.020 109 S CA 0.848 59.197 58.200 0.249 0.000 0.965 109 S CB -0.972 62.431 63.200 0.339 0.000 0.798 109 S HN 0.306 nan 8.310 nan 0.000 0.488 110 L N 2.607 123.821 121.223 -0.015 0.000 2.217 110 L HA 0.298 4.490 4.340 -0.247 0.000 0.211 110 L C 2.303 179.017 176.870 -0.260 0.000 1.107 110 L CA 1.530 56.091 54.840 -0.464 0.000 0.783 110 L CB -1.191 40.347 42.059 -0.869 0.000 0.919 110 L HN 0.356 nan 8.230 nan 0.000 0.442 111 G N -0.726 108.004 108.800 -0.117 0.000 2.442 111 G HA2 -0.230 3.582 3.960 -0.247 0.000 0.219 111 G HA3 -0.230 3.582 3.960 -0.247 0.000 0.219 111 G C 1.470 176.365 174.900 -0.009 0.000 1.141 111 G CA 0.589 45.648 45.100 -0.067 0.000 0.763 111 G HN 0.569 nan 8.290 nan 0.000 0.554 112 G N 0.148 109.005 108.800 0.095 0.000 2.394 112 G HA2 -0.063 3.749 3.960 -0.247 0.000 0.215 112 G HA3 -0.063 3.749 3.960 -0.247 0.000 0.215 112 G C 1.747 176.820 174.900 0.287 0.000 1.165 112 G CA 1.012 46.259 45.100 0.246 0.000 0.784 112 G HN 0.299 nan 8.290 nan 0.000 0.535 113 V N 1.204 121.244 119.914 0.209 0.000 2.343 113 V HA -0.176 3.796 4.120 -0.247 0.000 0.247 113 V C 3.179 179.340 176.094 0.113 0.000 1.051 113 V CA 2.349 64.784 62.300 0.224 0.000 1.036 113 V CB -0.811 31.120 31.823 0.180 0.000 0.654 113 V HN 0.386 nan 8.190 nan 0.000 0.451 114 T N 0.392 114.898 114.554 -0.081 0.000 2.746 114 T HA -0.178 4.024 4.350 -0.247 0.000 0.267 114 T C 2.074 176.658 174.700 -0.192 0.000 1.039 114 T CA 1.612 63.506 62.100 -0.343 0.000 1.142 114 T CB -0.462 68.017 68.868 -0.648 0.000 0.866 114 T HN 0.574 nan 8.240 nan 0.000 0.444 115 A N 1.196 123.953 122.820 -0.105 0.000 1.865 115 A HA -0.094 4.078 4.320 -0.247 0.000 0.217 115 A C 2.621 180.190 177.584 -0.026 0.000 1.191 115 A CA 1.745 53.748 52.037 -0.057 0.000 0.623 115 A CB -1.216 17.768 19.000 -0.028 0.000 0.826 115 A HN 0.335 nan 8.150 nan 0.000 0.444 116 V N 0.079 119.982 119.914 -0.018 0.000 2.287 116 V HA -0.356 3.616 4.120 -0.247 0.000 0.248 116 V C 2.710 178.721 176.094 -0.138 0.000 1.053 116 V CA 2.400 64.631 62.300 -0.115 0.000 1.027 116 V CB -1.017 30.691 31.823 -0.191 0.000 0.646 116 V HN 0.641 nan 8.190 nan 0.000 0.447 117 Q N -0.705 119.076 119.800 -0.033 0.000 2.084 117 Q HA -0.205 3.987 4.340 -0.247 0.000 0.202 117 Q C 2.320 178.356 176.000 0.059 0.000 0.978 117 Q CA 1.392 57.216 55.803 0.035 0.000 0.844 117 Q CB -0.200 28.666 28.738 0.213 0.000 0.898 117 Q HN 0.599 nan 8.270 nan 0.000 0.426 118 E N 0.163 120.393 120.200 0.050 0.000 2.274 118 E HA -0.066 4.136 4.350 -0.247 0.000 0.194 118 E C 1.289 177.916 176.600 0.045 0.000 0.996 118 E CA 0.796 57.225 56.400 0.049 0.000 0.840 118 E CB 0.047 29.745 29.700 -0.003 0.000 0.772 118 E HN 0.426 nan 8.360 nan 0.000 0.491 119 M N 0.012 119.631 119.600 0.032 0.000 2.571 119 M HA 0.049 4.381 4.480 -0.247 0.000 0.235 119 M C -0.261 176.091 176.300 0.087 0.000 1.216 119 M CA 0.265 55.602 55.300 0.063 0.000 0.979 119 M CB 0.156 32.799 32.600 0.072 0.000 1.616 119 M HN -0.057 nan 8.290 nan 0.000 0.469 120 Q N -1.447 118.390 119.800 0.062 0.000 2.466 120 Q HA -0.124 4.068 4.340 -0.247 0.000 0.248 120 Q C 0.482 176.515 176.000 0.055 0.000 0.791 120 Q CA 0.261 56.119 55.803 0.091 0.000 1.225 120 Q CB -2.150 26.673 28.738 0.141 0.000 1.418 120 Q HN 0.746 nan 8.270 nan 0.000 0.662 121 G N 1.249 109.937 108.800 -0.186 0.000 2.588 121 G HA2 0.457 4.269 3.960 -0.247 0.000 0.278 121 G HA3 0.457 4.269 3.960 -0.247 0.000 0.278 121 G C -2.023 172.529 174.900 -0.580 0.000 1.307 121 G CA -0.626 43.996 45.100 -0.796 0.000 1.016 121 G HN 0.045 nan 8.290 nan 0.000 0.503 122 P HA 0.184 nan 4.420 nan 0.000 0.272 122 P C -0.627 176.556 177.300 -0.194 0.000 1.240 122 P CA -0.435 62.447 63.100 -0.364 0.000 0.791 122 P CB 0.746 32.197 31.700 -0.414 0.000 0.978 123 K N 1.375 121.739 120.400 -0.060 0.000 2.401 123 K HA 0.249 4.421 4.320 -0.247 0.000 0.278 123 K C 0.131 176.734 176.600 0.006 0.000 1.018 123 K CA -0.167 56.118 56.287 -0.003 0.000 0.981 123 K CB 0.082 32.591 32.500 0.014 0.000 0.933 123 K HN 0.379 nan 8.250 nan 0.000 0.477 124 I N 5.273 125.887 120.570 0.073 0.000 2.359 124 I HA 0.246 4.268 4.170 -0.247 0.000 0.284 124 I C -2.247 173.953 176.117 0.138 0.000 1.018 124 I CA -3.320 58.044 61.300 0.107 0.000 1.173 124 I CB 0.695 38.821 38.000 0.210 0.000 1.326 124 I HN 0.145 nan 8.210 nan 0.000 0.462 125 P HA 0.020 nan 4.420 nan 0.000 0.267 125 P C -0.971 176.406 177.300 0.129 0.000 1.200 125 P CA 0.234 63.357 63.100 0.037 0.000 0.772 125 P CB 0.554 32.220 31.700 -0.057 0.000 0.855 126 W N 3.756 125.003 121.300 -0.089 0.000 3.032 126 W HA 0.508 5.004 4.660 -0.273 0.000 0.335 126 W C -1.176 175.221 176.519 -0.203 0.000 1.154 126 W CA -0.666 56.650 57.345 -0.049 0.000 1.204 126 W CB 1.726 31.300 29.460 0.190 0.000 1.416 126 W HN 0.198 nan 8.180 nan 0.000 0.521 127 R N 3.888 123.789 120.500 -0.998 0.000 2.599 127 R HA 0.600 4.792 4.340 -0.247 0.000 0.295 127 R C -0.324 175.031 176.300 -1.575 0.000 0.963 127 R CA -0.765 54.664 56.100 -1.117 0.000 0.883 127 R CB 1.307 31.039 30.300 -0.947 0.000 1.171 127 R HN 0.650 nan 8.270 nan 0.000 0.450 128 C N -0.524 118.048 119.300 -1.212 0.000 2.347 128 C HA 0.920 5.231 4.460 -0.247 0.000 0.366 128 C C 1.338 176.176 174.990 -0.253 0.000 1.241 128 C CA 0.474 58.973 59.018 -0.864 0.000 2.360 128 C CB 0.552 27.927 27.740 -0.610 0.000 2.290 128 C HN 1.055 nan 8.230 nan 0.000 0.587 129 G N 0.726 109.484 108.800 -0.069 0.000 2.227 129 G HA2 -0.099 3.713 3.960 -0.247 0.000 0.168 129 G HA3 -0.099 3.713 3.960 -0.247 0.000 0.168 129 G C 0.016 174.856 174.900 -0.101 0.000 1.006 129 G CA -0.399 44.699 45.100 -0.004 0.000 0.684 129 G HN 0.927 nan 8.290 nan 0.000 0.489 130 R N -0.069 120.326 120.500 -0.174 0.000 2.643 130 R HA 0.496 4.688 4.340 -0.247 0.000 0.270 130 R C -0.139 175.856 176.300 -0.509 0.000 1.061 130 R CA 0.271 56.114 56.100 -0.427 0.000 1.107 130 R CB 1.128 31.264 30.300 -0.273 0.000 0.999 130 R HN 0.098 nan 8.270 nan 0.000 0.460 131 V N 2.529 121.831 119.914 -1.020 0.000 2.588 131 V HA 0.120 4.092 4.120 -0.247 0.000 0.304 131 V C -0.729 175.138 176.094 -0.378 0.000 1.042 131 V CA -1.052 60.945 62.300 -0.505 0.000 0.877 131 V CB 2.046 33.709 31.823 -0.267 0.000 0.996 131 V HN 0.681 nan 8.190 nan 0.000 0.425 132 D N 3.080 123.404 120.400 -0.127 0.000 2.458 132 D HA 0.391 4.883 4.640 -0.247 0.000 0.243 132 D C 0.514 176.859 176.300 0.076 0.000 1.146 132 D CA 0.495 54.491 54.000 -0.008 0.000 0.877 132 D CB 1.162 41.985 40.800 0.038 0.000 1.176 132 D HN 0.817 nan 8.370 nan 0.000 0.461 133 T N -0.920 113.728 114.554 0.156 0.000 2.942 133 T HA 0.721 4.923 4.350 -0.247 0.000 0.289 133 T C -2.786 172.060 174.700 0.242 0.000 1.044 133 T CA -2.275 59.938 62.100 0.189 0.000 1.023 133 T CB 1.885 70.869 68.868 0.193 0.000 1.123 133 T HN -0.073 nan 8.240 nan 0.000 0.512 134 P HA 0.285 nan 4.420 nan 0.000 0.274 134 P C 0.769 177.877 177.300 -0.320 0.000 1.231 134 P CA -0.451 62.662 63.100 0.022 0.000 0.790 134 P CB 0.526 32.221 31.700 -0.008 0.000 0.951 135 E N 1.758 121.417 120.200 -0.902 0.000 2.208 135 E HA -0.299 3.903 4.350 -0.247 0.000 0.202 135 E C 0.960 177.181 176.600 -0.632 0.000 1.014 135 E CA 1.738 57.186 56.400 -1.587 0.000 0.819 135 E CB -0.189 28.843 29.700 -1.113 0.000 0.735 135 E HN 0.521 nan 8.360 nan 0.000 0.469 136 D N -0.856 119.348 120.400 -0.327 0.000 2.378 136 D HA -0.107 4.385 4.640 -0.247 0.000 0.227 136 D C 1.370 177.616 176.300 -0.090 0.000 1.012 136 D CA 1.330 55.236 54.000 -0.158 0.000 0.905 136 D CB -0.034 40.710 40.800 -0.093 0.000 0.895 136 D HN 0.263 nan 8.370 nan 0.000 0.532 137 T N -2.876 111.624 114.554 -0.090 0.000 3.060 137 T HA 0.033 4.235 4.350 -0.247 0.000 0.249 137 T C 0.917 175.645 174.700 0.047 0.000 1.079 137 T CA -0.282 61.829 62.100 0.018 0.000 1.013 137 T CB -0.333 68.585 68.868 0.084 0.000 0.975 137 T HN -0.111 nan 8.240 nan 0.000 0.518 138 T N 5.237 119.786 114.554 -0.009 0.000 2.908 138 T HA 0.259 4.461 4.350 -0.247 0.000 0.301 138 T C -2.466 172.276 174.700 0.070 0.000 1.019 138 T CA -0.646 61.498 62.100 0.073 0.000 1.152 138 T CB 0.487 69.382 68.868 0.046 0.000 0.966 138 T HN 0.270 nan 8.240 nan 0.000 0.540 139 P HA 0.293 nan 4.420 nan 0.000 0.278 139 P C -0.373 176.966 177.300 0.064 0.000 1.238 139 P CA -0.657 62.488 63.100 0.075 0.000 0.794 139 P CB 0.502 32.253 31.700 0.086 0.000 0.955 140 D N 1.280 121.708 120.400 0.045 0.000 2.400 140 D HA 0.055 4.547 4.640 -0.247 0.000 0.238 140 D C 0.399 176.728 176.300 0.048 0.000 1.157 140 D CA 0.379 54.404 54.000 0.041 0.000 0.889 140 D CB -0.024 40.794 40.800 0.030 0.000 1.199 140 D HN 0.248 nan 8.370 nan 0.000 0.436 141 N N 0.193 118.923 118.700 0.050 0.000 2.329 141 N HA 0.285 4.877 4.740 -0.247 0.000 0.237 141 N C 1.305 176.845 175.510 0.049 0.000 1.258 141 N CA 1.080 54.161 53.050 0.052 0.000 0.866 141 N CB 0.471 38.988 38.487 0.051 0.000 1.102 141 N HN 0.624 nan 8.380 nan 0.000 0.440 142 G N 0.177 109.008 108.800 0.052 0.000 2.184 142 G HA2 -0.221 3.591 3.960 -0.247 0.000 0.206 142 G HA3 -0.221 3.591 3.960 -0.247 0.000 0.206 142 G C 0.598 175.550 174.900 0.088 0.000 0.995 142 G CA -0.134 45.006 45.100 0.066 0.000 0.651 142 G HN 0.580 nan 8.290 nan 0.000 0.511 143 R N -0.238 120.305 120.500 0.073 0.000 2.362 143 R HA 0.417 4.609 4.340 -0.247 0.000 0.227 143 R C 0.815 177.237 176.300 0.204 0.000 0.905 143 R CA -0.121 56.041 56.100 0.104 0.000 1.067 143 R CB 0.476 30.792 30.300 0.027 0.000 1.078 143 R HN 0.392 nan 8.270 nan 0.000 0.516 144 L N 2.861 124.138 121.223 0.090 0.000 2.375 144 L HA 0.422 4.614 4.340 -0.247 0.000 0.268 144 L C -1.990 174.806 176.870 -0.122 0.000 1.058 144 L CA -2.307 52.521 54.840 -0.021 0.000 0.803 144 L CB 0.950 42.822 42.059 -0.311 0.000 1.212 144 L HN -0.161 nan 8.230 nan 0.000 0.451 145 P HA 0.159 nan 4.420 nan 0.000 0.277 145 P C -1.371 175.878 177.300 -0.086 0.000 1.240 145 P CA -0.541 62.168 63.100 -0.653 0.000 0.798 145 P CB 0.850 31.931 31.700 -1.031 0.000 0.979 146 D N 0.312 120.755 120.400 0.071 0.000 2.313 146 D HA 0.286 4.778 4.640 -0.247 0.000 0.247 146 D C 0.934 177.239 176.300 0.007 0.000 1.094 146 D CA -0.263 53.735 54.000 -0.003 0.000 0.925 146 D CB 1.049 41.746 40.800 -0.172 0.000 1.188 146 D HN 0.341 nan 8.370 nan 0.000 0.430 147 A N 1.139 123.979 122.820 0.034 0.000 2.220 147 A HA -0.012 4.160 4.320 -0.247 0.000 0.211 147 A C 0.581 178.176 177.584 0.019 0.000 1.176 147 A CA 0.026 52.063 52.037 0.001 0.000 0.834 147 A CB 0.087 18.990 19.000 -0.162 0.000 0.868 147 A HN 0.476 nan 8.150 nan 0.000 0.488 148 D N -0.009 120.413 120.400 0.037 0.000 3.071 148 D HA 0.238 4.730 4.640 -0.247 0.000 0.259 148 D C 0.089 176.374 176.300 -0.025 0.000 1.331 148 D CA -0.089 53.948 54.000 0.062 0.000 0.861 148 D CB 0.139 40.998 40.800 0.098 0.000 1.059 148 D HN 0.082 nan 8.370 nan 0.000 0.486 149 K N 0.167 120.538 120.400 -0.047 0.000 2.197 149 K HA 0.387 4.559 4.320 -0.247 0.000 0.247 149 K C -0.319 176.346 176.600 0.108 0.000 1.077 149 K CA -0.596 55.639 56.287 -0.086 0.000 0.882 149 K CB 1.255 33.435 32.500 -0.534 0.000 1.396 149 K HN 0.203 nan 8.250 nan 0.000 0.482 150 D N -1.467 119.044 120.400 0.186 0.000 2.621 150 D HA 0.388 4.880 4.640 -0.247 0.000 0.255 150 D C 0.740 177.225 176.300 0.309 0.000 1.122 150 D CA -0.571 53.567 54.000 0.231 0.000 1.096 150 D CB 0.559 41.471 40.800 0.187 0.000 1.282 150 D HN 0.349 nan 8.370 nan 0.000 0.619 151 A N -0.001 122.984 122.820 0.275 0.000 1.892 151 A HA -0.023 4.149 4.320 -0.247 0.000 0.218 151 A C 2.068 179.836 177.584 0.306 0.000 1.188 151 A CA 2.615 54.857 52.037 0.343 0.000 0.631 151 A CB -1.656 17.504 19.000 0.266 0.000 0.822 151 A HN 0.693 nan 8.150 nan 0.000 0.447 152 G N -1.729 107.204 108.800 0.222 0.000 2.446 152 G HA2 -0.304 3.508 3.960 -0.247 0.000 0.217 152 G HA3 -0.304 3.508 3.960 -0.247 0.000 0.217 152 G C 1.549 176.595 174.900 0.242 0.000 1.168 152 G CA 1.311 46.522 45.100 0.185 0.000 0.771 152 G HN 0.637 nan 8.290 nan 0.000 0.551 153 Y N 1.176 121.580 120.300 0.174 0.000 2.070 153 Y HA -0.220 4.182 4.550 -0.246 0.000 0.280 153 Y C 2.922 178.985 175.900 0.272 0.000 1.148 153 Y CA 2.156 60.371 58.100 0.192 0.000 1.125 153 Y CB -0.411 38.142 38.460 0.154 0.000 0.975 153 Y HN 0.040 nan 8.280 nan 0.000 0.492 154 V N 1.099 121.205 119.914 0.320 0.000 2.282 154 V HA -0.376 3.596 4.120 -0.247 0.000 0.249 154 V C 2.468 178.812 176.094 0.417 0.000 1.057 154 V CA 2.464 64.970 62.300 0.343 0.000 1.032 154 V CB -0.904 31.152 31.823 0.389 0.000 0.645 154 V HN 0.438 nan 8.190 nan 0.000 0.447 155 R N -0.140 120.584 120.500 0.374 0.000 2.081 155 R HA -0.157 4.035 4.340 -0.247 0.000 0.235 155 R C 2.322 178.768 176.300 0.243 0.000 1.131 155 R CA 2.224 58.525 56.100 0.335 0.000 0.960 155 R CB -0.675 29.742 30.300 0.195 0.000 0.856 155 R HN 0.500 nan 8.270 nan 0.000 0.436 156 T N 0.558 115.207 114.554 0.158 0.000 2.737 156 T HA -0.134 4.068 4.350 -0.247 0.000 0.265 156 T C 1.290 176.021 174.700 0.052 0.000 1.038 156 T CA 1.451 63.604 62.100 0.089 0.000 1.144 156 T CB -0.417 68.492 68.868 0.067 0.000 0.866 156 T HN 0.297 nan 8.240 nan 0.000 0.434 157 F N 1.127 120.970 119.950 -0.177 0.000 2.091 157 F HA -0.161 4.218 4.527 -0.247 0.000 0.299 157 F C 1.695 177.412 175.800 -0.137 0.000 1.103 157 F CA 1.437 59.275 58.000 -0.270 0.000 1.228 157 F CB -0.505 38.181 39.000 -0.524 0.000 0.984 157 F HN 0.124 nan 8.300 nan 0.000 0.477 158 F N 0.639 120.652 119.950 0.106 0.000 2.407 158 F HA -0.096 4.283 4.527 -0.248 0.000 0.299 158 F C 2.399 178.189 175.800 -0.018 0.000 1.097 158 F CA 1.083 59.124 58.000 0.068 0.000 1.422 158 F CB -0.690 38.429 39.000 0.200 0.000 1.067 158 F HN 0.054 nan 8.300 nan 0.000 0.539 159 Q N -0.187 119.686 119.800 0.122 0.000 2.197 159 Q HA -0.255 3.937 4.340 -0.247 0.000 0.207 159 Q C 2.255 178.217 176.000 -0.064 0.000 0.984 159 Q CA 1.306 57.139 55.803 0.050 0.000 0.869 159 Q CB -0.306 28.458 28.738 0.044 0.000 0.906 159 Q HN 0.355 nan 8.270 nan 0.000 0.426 160 R N 0.596 120.988 120.500 -0.180 0.000 2.237 160 R HA -0.081 4.111 4.340 -0.247 0.000 0.219 160 R C 1.075 177.193 176.300 -0.302 0.000 1.080 160 R CA 0.705 56.623 56.100 -0.303 0.000 0.995 160 R CB 0.125 30.207 30.300 -0.363 0.000 0.875 160 R HN 0.255 nan 8.270 nan 0.000 0.462 161 L N 0.196 121.362 121.223 -0.095 0.000 2.769 161 L HA 0.140 4.332 4.340 -0.247 0.000 0.240 161 L C 0.411 177.480 176.870 0.332 0.000 1.163 161 L CA -0.105 54.864 54.840 0.215 0.000 0.962 161 L CB -0.145 42.078 42.059 0.273 0.000 1.258 161 L HN 0.307 nan 8.230 nan 0.000 0.513 162 N N 1.120 119.923 118.700 0.172 0.000 2.735 162 N HA -0.178 4.414 4.740 -0.247 0.000 0.248 162 N C -0.252 175.365 175.510 0.178 0.000 1.083 162 N CA 0.148 53.297 53.050 0.165 0.000 0.703 162 N CB -0.135 38.489 38.487 0.228 0.000 1.005 162 N HN 0.171 nan 8.380 nan 0.000 0.550 163 M N 1.606 121.334 119.600 0.214 0.000 2.238 163 M HA 0.233 4.565 4.480 -0.247 0.000 0.350 163 M C 0.546 176.938 176.300 0.154 0.000 1.138 163 M CA -0.421 54.999 55.300 0.200 0.000 1.040 163 M CB 1.200 33.976 32.600 0.294 0.000 1.639 163 M HN 0.240 nan 8.290 nan 0.000 0.451 164 N N 1.355 120.120 118.700 0.107 0.000 2.476 164 N HA 0.256 4.848 4.740 -0.247 0.000 0.287 164 N C 0.177 175.751 175.510 0.106 0.000 1.262 164 N CA -0.426 52.684 53.050 0.100 0.000 0.980 164 N CB 0.473 39.006 38.487 0.077 0.000 1.163 164 N HN 0.369 nan 8.380 nan 0.000 0.592 165 D N -0.609 119.869 120.400 0.129 0.000 2.104 165 D HA -0.187 4.305 4.640 -0.247 0.000 0.194 165 D C 1.720 178.115 176.300 0.159 0.000 0.994 165 D CA 1.330 55.464 54.000 0.225 0.000 0.830 165 D CB -0.193 40.718 40.800 0.184 0.000 0.959 165 D HN 0.675 nan 8.370 nan 0.000 0.452 166 R N 1.134 121.698 120.500 0.107 0.000 2.081 166 R HA -0.135 4.057 4.340 -0.247 0.000 0.235 166 R C 1.938 178.318 176.300 0.133 0.000 1.131 166 R CA 1.395 57.559 56.100 0.107 0.000 0.960 166 R CB -0.006 30.348 30.300 0.091 0.000 0.856 166 R HN 0.171 nan 8.270 nan 0.000 0.436 167 E N -0.107 120.144 120.200 0.086 0.000 2.077 167 E HA -0.160 4.042 4.350 -0.247 0.000 0.193 167 E C 2.039 178.608 176.600 -0.051 0.000 0.989 167 E CA 1.545 57.975 56.400 0.050 0.000 0.800 167 E CB 0.019 29.746 29.700 0.046 0.000 0.746 167 E HN 0.166 nan 8.360 nan 0.000 0.452 168 V N 0.958 120.780 119.914 -0.152 0.000 2.295 168 V HA -0.235 3.737 4.120 -0.247 0.000 0.246 168 V C 2.331 178.230 176.094 -0.326 0.000 1.049 168 V CA 1.415 63.430 62.300 -0.476 0.000 1.024 168 V CB -0.343 31.163 31.823 -0.527 0.000 0.648 168 V HN 0.141 nan 8.190 nan 0.000 0.447 169 V N 0.271 120.103 119.914 -0.136 0.000 2.407 169 V HA -0.226 3.746 4.120 -0.247 0.000 0.248 169 V C 2.662 178.901 176.094 0.241 0.000 1.055 169 V CA 1.837 64.135 62.300 -0.003 0.000 1.049 169 V CB -1.128 30.729 31.823 0.056 0.000 0.662 169 V HN 0.555 nan 8.190 nan 0.000 0.455 170 A N -0.206 122.813 122.820 0.331 0.000 1.902 170 A HA -0.136 4.036 4.320 -0.247 0.000 0.217 170 A C 2.108 179.914 177.584 0.369 0.000 1.181 170 A CA 1.589 53.876 52.037 0.417 0.000 0.623 170 A CB -0.490 18.701 19.000 0.319 0.000 0.818 170 A HN 0.393 nan 8.150 nan 0.000 0.443 171 L N -1.601 119.698 121.223 0.126 0.000 2.056 171 L HA -0.089 4.103 4.340 -0.247 0.000 0.207 171 L C 2.561 179.324 176.870 -0.178 0.000 1.078 171 L CA 1.910 56.777 54.840 0.045 0.000 0.749 171 L CB -1.075 40.900 42.059 -0.139 0.000 0.901 171 L HN 0.313 nan 8.230 nan 0.000 0.433 172 M N -0.524 118.871 119.600 -0.341 0.000 2.080 172 M HA -0.103 4.229 4.480 -0.247 0.000 0.260 172 M C 2.242 177.942 176.300 -0.999 0.000 1.068 172 M CA 1.760 56.707 55.300 -0.588 0.000 1.109 172 M CB -1.410 30.871 32.600 -0.531 0.000 1.342 172 M HN 0.284 nan 8.290 nan 0.000 0.405 173 G N -0.321 107.945 108.800 -0.890 0.000 2.649 173 G HA2 -0.222 3.590 3.960 -0.247 0.000 0.220 173 G HA3 -0.222 3.590 3.960 -0.247 0.000 0.220 173 G C 1.028 175.363 174.900 -0.942 0.000 1.189 173 G CA 1.974 46.379 45.100 -1.158 0.000 0.777 173 G HN 1.018 nan 8.290 nan 0.000 0.602 174 A N -1.370 121.105 122.820 -0.575 0.000 2.748 174 A HA 0.146 4.318 4.320 -0.247 0.000 0.297 174 A C 2.352 179.378 177.584 -0.930 0.000 1.508 174 A CA 1.684 53.300 52.037 -0.702 0.000 0.799 174 A CB -1.725 16.909 19.000 -0.611 0.000 1.011 174 A HN 2.590 nan 8.150 nan 0.000 0.500 175 G N -1.921 106.068 108.800 -1.351 0.000 2.186 175 G HA2 0.197 4.009 3.960 -0.247 0.000 0.266 175 G HA3 0.197 4.009 3.960 -0.247 0.000 0.266 175 G C 0.746 175.234 174.900 -0.687 0.000 0.982 175 G CA 1.258 45.432 45.100 -1.543 0.000 0.670 175 G HN 2.796 nan 8.290 nan 0.000 0.533 176 A N -2.274 120.195 122.820 -0.585 0.000 2.739 176 A HA -0.091 4.081 4.320 -0.247 0.000 0.296 176 A C 0.566 178.049 177.584 -0.169 0.000 1.488 176 A CA 1.637 53.464 52.037 -0.350 0.000 0.746 176 A CB -1.789 17.109 19.000 -0.169 0.000 1.047 176 A HN 1.546 nan 8.150 nan 0.000 0.477 177 L N -0.363 120.728 121.223 -0.221 0.000 2.325 177 L HA 0.675 4.867 4.340 -0.247 0.000 0.279 177 L C 1.518 178.441 176.870 0.090 0.000 1.054 177 L CA 0.317 55.118 54.840 -0.064 0.000 0.804 177 L CB 1.253 43.258 42.059 -0.091 0.000 1.200 177 L HN 1.567 nan 8.230 nan 0.000 0.436 178 G N 2.374 111.252 108.800 0.130 0.000 2.552 178 G HA2 -0.242 3.570 3.960 -0.247 0.000 0.265 178 G HA3 -0.242 3.570 3.960 -0.247 0.000 0.265 178 G C -0.594 174.449 174.900 0.238 0.000 1.234 178 G CA 0.433 45.641 45.100 0.180 0.000 0.944 178 G HN 1.015 nan 8.290 nan 0.000 0.568 179 K N -2.208 118.306 120.400 0.190 0.000 2.614 179 K HA 0.678 4.850 4.320 -0.247 0.000 0.293 179 K C -0.422 176.012 176.600 -0.276 0.000 1.045 179 K CA -0.212 56.011 56.287 -0.108 0.000 0.880 179 K CB 0.875 33.209 32.500 -0.277 0.000 1.552 179 K HN 1.375 nan 8.250 nan 0.000 0.404 180 T N -0.834 113.420 114.554 -0.501 0.000 2.909 180 T HA 0.463 4.665 4.350 -0.247 0.000 0.286 180 T C -0.758 173.658 174.700 -0.473 0.000 1.002 180 T CA -0.525 61.393 62.100 -0.303 0.000 1.074 180 T CB 0.484 69.239 68.868 -0.188 0.000 0.984 180 T HN 0.589 nan 8.240 nan 0.000 0.495 181 H N 1.765 120.853 119.070 0.031 0.000 2.589 181 H HA 0.428 4.836 4.556 -0.247 0.000 0.335 181 H C 0.625 175.968 175.328 0.025 0.000 1.019 181 H CA -0.967 55.089 56.048 0.013 0.000 1.213 181 H CB 1.464 31.231 29.762 0.009 0.000 1.472 181 H HN 0.423 nan 8.280 nan 0.000 0.508 182 L N 2.037 123.311 121.223 0.084 0.000 2.013 182 L HA -0.194 3.998 4.340 -0.247 0.000 0.212 182 L C 2.004 178.901 176.870 0.044 0.000 1.073 182 L CA 1.819 56.680 54.840 0.035 0.000 0.753 182 L CB -0.213 41.843 42.059 -0.004 0.000 0.890 182 L HN 0.526 nan 8.230 nan 0.000 0.432 183 K N -0.453 119.981 120.400 0.057 0.000 2.211 183 K HA -0.149 4.023 4.320 -0.247 0.000 0.204 183 K C 1.878 178.508 176.600 0.050 0.000 1.047 183 K CA 1.167 57.478 56.287 0.040 0.000 0.935 183 K CB -0.418 32.101 32.500 0.032 0.000 0.728 183 K HN 0.442 nan 8.250 nan 0.000 0.452 184 N N -0.187 118.566 118.700 0.089 0.000 2.182 184 N HA -0.069 4.522 4.740 -0.247 0.000 0.186 184 N C 1.605 177.182 175.510 0.112 0.000 1.036 184 N CA 1.775 54.880 53.050 0.093 0.000 0.850 184 N CB -0.054 38.512 38.487 0.132 0.000 1.010 184 N HN 0.196 nan 8.380 nan 0.000 0.432 185 S N -2.427 113.367 115.700 0.157 0.000 2.632 185 S HA 0.382 4.704 4.470 -0.247 0.000 0.237 185 S C 1.157 175.842 174.600 0.141 0.000 1.037 185 S CA 0.345 58.674 58.200 0.215 0.000 1.009 185 S CB 1.003 64.411 63.200 0.346 0.000 0.974 185 S HN 0.405 nan 8.310 nan 0.000 0.544 186 G N 0.517 109.320 108.800 0.005 0.000 2.137 186 G HA2 -0.236 3.576 3.960 -0.247 0.000 0.237 186 G HA3 -0.236 3.576 3.960 -0.247 0.000 0.237 186 G C -0.325 174.285 174.900 -0.484 0.000 1.002 186 G CA 0.316 45.289 45.100 -0.212 0.000 0.702 186 G HN 0.558 nan 8.290 nan 0.000 0.515 187 Y N -0.878 119.422 120.300 0.001 0.000 2.536 187 Y HA 0.732 5.134 4.550 -0.246 0.000 0.347 187 Y C 0.115 175.970 175.900 -0.074 0.000 1.000 187 Y CA -1.298 56.782 58.100 -0.034 0.000 1.051 187 Y CB 2.293 40.739 38.460 -0.023 0.000 1.259 187 Y HN 0.107 nan 8.280 nan 0.000 0.468 188 E N 0.812 121.038 120.200 0.043 0.000 2.274 188 E HA 0.656 4.858 4.350 -0.247 0.000 0.269 188 E C -0.602 175.927 176.600 -0.119 0.000 0.891 188 E CA -0.168 56.197 56.400 -0.059 0.000 0.784 188 E CB 1.624 31.297 29.700 -0.044 0.000 1.225 188 E HN 0.910 nan 8.360 nan 0.000 0.412 189 G N 3.847 112.520 108.800 -0.211 0.000 2.406 189 G HA2 0.081 3.893 3.960 -0.247 0.000 0.680 189 G HA3 0.081 3.893 3.960 -0.247 0.000 0.680 189 G C -3.082 171.595 174.900 -0.372 0.000 1.338 189 G CA -0.509 44.465 45.100 -0.210 0.000 0.941 189 G HN 0.463 nan 8.290 nan 0.000 0.633 190 P HA 0.362 nan 4.420 nan 0.000 0.283 190 P C 0.368 177.553 177.300 -0.192 0.000 1.271 190 P CA -0.701 62.268 63.100 -0.218 0.000 0.841 190 P CB 1.193 32.886 31.700 -0.011 0.000 1.122 191 W N 0.639 121.942 121.300 0.005 0.000 2.770 191 W HA 0.220 4.733 4.660 -0.245 0.000 0.256 191 W C 0.890 177.269 176.519 -0.234 0.000 1.291 191 W CA 0.790 58.136 57.345 0.000 0.000 1.396 191 W CB 0.334 29.823 29.460 0.047 0.000 1.114 191 W HN 0.517 nan 8.180 nan 0.000 0.637 192 G N -1.887 106.781 108.800 -0.219 0.000 2.488 192 G HA2 0.383 4.195 3.960 -0.247 0.000 0.301 192 G HA3 0.383 4.195 3.960 -0.247 0.000 0.301 192 G C 0.010 174.692 174.900 -0.363 0.000 1.339 192 G CA -0.083 44.585 45.100 -0.719 0.000 0.803 192 G HN -0.134 nan 8.290 nan 0.000 0.482 193 A N -0.906 121.774 122.820 -0.232 0.000 1.975 193 A HA 0.601 4.773 4.320 -0.247 0.000 0.215 193 A C 1.653 179.257 177.584 0.032 0.000 1.170 193 A CA 1.964 54.029 52.037 0.047 0.000 0.656 193 A CB -0.313 18.764 19.000 0.128 0.000 0.821 193 A HN 1.978 nan 8.150 nan 0.000 0.449 194 A N 1.286 124.106 122.820 -0.000 0.000 2.736 194 A HA 0.394 4.566 4.320 -0.247 0.000 0.335 194 A C 0.441 178.035 177.584 0.016 0.000 1.446 194 A CA -0.527 51.523 52.037 0.021 0.000 1.028 194 A CB -0.529 18.487 19.000 0.025 0.000 1.154 194 A HN 0.577 nan 8.150 nan 0.000 0.507 195 N N 1.530 120.252 118.700 0.036 0.000 2.461 195 N HA -0.094 4.498 4.740 -0.247 0.000 0.188 195 N C 0.109 175.647 175.510 0.046 0.000 1.134 195 N CA 0.548 53.627 53.050 0.048 0.000 0.878 195 N CB 0.180 38.708 38.487 0.067 0.000 0.972 195 N HN 0.696 nan 8.380 nan 0.000 0.456 196 N N -0.136 118.593 118.700 0.049 0.000 2.377 196 N HA 0.098 4.690 4.740 -0.247 0.000 0.259 196 N C -1.265 174.283 175.510 0.064 0.000 1.332 196 N CA -0.386 52.698 53.050 0.057 0.000 0.877 196 N CB 0.224 38.753 38.487 0.069 0.000 1.299 196 N HN -0.161 nan 8.380 nan 0.000 0.501 197 V N 1.098 121.049 119.914 0.061 0.000 2.588 197 V HA 0.433 4.405 4.120 -0.247 0.000 0.304 197 V C -0.776 175.377 176.094 0.098 0.000 1.042 197 V CA -1.022 61.333 62.300 0.092 0.000 0.877 197 V CB 1.506 33.383 31.823 0.091 0.000 0.996 197 V HN 0.211 nan 8.190 nan 0.000 0.425 198 F N 5.308 125.250 119.950 -0.014 0.000 2.502 198 F HA 0.521 4.903 4.527 -0.241 0.000 0.371 198 F C 0.752 176.619 175.800 0.111 0.000 1.083 198 F CA 0.528 58.486 58.000 -0.070 0.000 1.174 198 F CB 0.511 39.367 39.000 -0.240 0.000 1.096 198 F HN 0.742 nan 8.300 nan 0.000 0.545 199 T N 1.615 116.116 114.554 -0.089 0.000 2.716 199 T HA 0.277 4.478 4.350 -0.247 0.000 0.286 199 T C 0.109 174.910 174.700 0.168 0.000 1.052 199 T CA -0.752 61.460 62.100 0.187 0.000 1.024 199 T CB 1.397 70.322 68.868 0.095 0.000 1.349 199 T HN 0.495 nan 8.240 nan 0.000 0.525 200 N N -0.706 118.141 118.700 0.246 0.000 2.251 200 N HA 0.089 4.681 4.740 -0.247 0.000 0.217 200 N C 0.822 176.348 175.510 0.027 0.000 1.124 200 N CA -0.219 52.898 53.050 0.113 0.000 0.843 200 N CB -0.111 38.498 38.487 0.202 0.000 1.024 200 N HN 0.762 nan 8.380 nan 0.000 0.501 201 E N 0.099 120.286 120.200 -0.022 0.000 2.171 201 E HA -0.214 3.988 4.350 -0.247 0.000 0.197 201 E C 0.983 177.538 176.600 -0.076 0.000 0.997 201 E CA 1.004 57.381 56.400 -0.039 0.000 0.810 201 E CB -0.232 29.431 29.700 -0.063 0.000 0.738 201 E HN 0.472 nan 8.360 nan 0.000 0.467 202 F N 0.318 120.036 119.950 -0.387 0.000 2.126 202 F HA -0.286 4.094 4.527 -0.246 0.000 0.299 202 F C 1.691 177.236 175.800 -0.425 0.000 1.096 202 F CA 1.510 59.225 58.000 -0.474 0.000 1.255 202 F CB -0.279 38.244 39.000 -0.794 0.000 0.997 202 F HN 0.018 nan 8.300 nan 0.000 0.479 203 Y N 0.453 120.726 120.300 -0.044 0.000 2.145 203 Y HA -0.183 4.218 4.550 -0.248 0.000 0.286 203 Y C 2.405 178.235 175.900 -0.116 0.000 1.145 203 Y CA 1.535 59.562 58.100 -0.122 0.000 1.148 203 Y CB -1.145 37.268 38.460 -0.078 0.000 0.981 203 Y HN 0.056 nan 8.280 nan 0.000 0.507 204 L N -0.210 121.056 121.223 0.072 0.000 2.012 204 L HA -0.274 3.918 4.340 -0.247 0.000 0.210 204 L C 2.141 179.039 176.870 0.047 0.000 1.073 204 L CA 1.482 56.352 54.840 0.050 0.000 0.748 204 L CB -0.610 41.476 42.059 0.046 0.000 0.891 204 L HN 0.245 nan 8.230 nan 0.000 0.431 205 N N -0.075 118.650 118.700 0.042 0.000 2.084 205 N HA -0.184 4.408 4.740 -0.247 0.000 0.190 205 N C 1.721 177.435 175.510 0.340 0.000 1.030 205 N CA 1.017 54.166 53.050 0.164 0.000 0.849 205 N CB -0.495 38.092 38.487 0.166 0.000 1.012 205 N HN 0.079 nan 8.380 nan 0.000 0.423 206 L N 1.151 122.437 121.223 0.106 0.000 1.990 206 L HA -0.087 4.105 4.340 -0.247 0.000 0.213 206 L C 1.971 178.949 176.870 0.179 0.000 1.072 206 L CA 1.504 56.353 54.840 0.015 0.000 0.755 206 L CB -0.840 40.953 42.059 -0.443 0.000 0.889 206 L HN 0.184 nan 8.230 nan 0.000 0.432 207 L N -1.426 119.836 121.223 0.066 0.000 2.240 207 L HA -0.100 4.092 4.340 -0.247 0.000 0.211 207 L C 1.442 178.356 176.870 0.073 0.000 1.106 207 L CA 1.222 56.090 54.840 0.047 0.000 0.793 207 L CB -0.329 41.738 42.059 0.013 0.000 0.927 207 L HN 0.418 nan 8.230 nan 0.000 0.446 208 N N -1.853 116.895 118.700 0.080 0.000 2.184 208 N HA 0.055 4.647 4.740 -0.247 0.000 0.206 208 N C 0.174 175.662 175.510 -0.037 0.000 1.151 208 N CA -0.261 52.804 53.050 0.026 0.000 0.878 208 N CB 0.768 39.267 38.487 0.021 0.000 1.014 208 N HN 0.118 nan 8.380 nan 0.000 0.512 209 E N 1.205 121.357 120.200 -0.081 0.000 2.314 209 E HA 0.067 4.269 4.350 -0.247 0.000 0.262 209 E C -0.856 175.417 176.600 -0.544 0.000 1.093 209 E CA -0.093 56.036 56.400 -0.451 0.000 0.908 209 E CB 0.963 30.083 29.700 -0.966 0.000 1.091 209 E HN 0.044 nan 8.360 nan 0.000 0.425 210 D N 1.171 121.246 120.400 -0.541 0.000 2.428 210 D HA 0.151 4.643 4.640 -0.247 0.000 0.221 210 D C -1.113 174.986 176.300 -0.335 0.000 1.123 210 D CA -0.350 53.466 54.000 -0.307 0.000 0.869 210 D CB 0.070 40.772 40.800 -0.164 0.000 1.032 210 D HN 0.148 nan 8.370 nan 0.000 0.506 211 W N 4.190 125.592 121.300 0.171 0.000 2.315 211 W HA 0.403 4.915 4.660 -0.247 0.000 0.316 211 W C 0.424 177.161 176.519 0.364 0.000 1.211 211 W CA -0.890 56.624 57.345 0.282 0.000 1.201 211 W CB 1.037 30.695 29.460 0.329 0.000 1.184 211 W HN -0.071 nan 8.180 nan 0.000 0.544 212 K N 3.534 124.240 120.400 0.509 0.000 2.345 212 K HA 0.343 4.515 4.320 -0.247 0.000 0.255 212 K C -1.179 175.373 176.600 -0.080 0.000 0.934 212 K CA -1.347 55.073 56.287 0.222 0.000 0.801 212 K CB 2.135 34.682 32.500 0.078 0.000 1.137 212 K HN 0.388 nan 8.250 nan 0.000 0.424 213 L N 3.571 124.444 121.223 -0.583 0.000 2.407 213 L HA 0.151 4.343 4.340 -0.247 0.000 0.282 213 L C -0.200 176.370 176.870 -0.501 0.000 1.110 213 L CA 0.868 55.059 54.840 -1.081 0.000 0.863 213 L CB -0.145 41.055 42.059 -1.432 0.000 1.207 213 L HN 0.521 nan 8.230 nan 0.000 0.454 214 E N 3.917 123.898 120.200 -0.366 0.000 2.393 214 E HA 0.476 4.678 4.350 -0.247 0.000 0.265 214 E C -1.049 175.445 176.600 -0.177 0.000 0.941 214 E CA -1.199 55.076 56.400 -0.208 0.000 0.801 214 E CB 1.900 31.527 29.700 -0.122 0.000 1.313 214 E HN 0.380 nan 8.360 nan 0.000 0.435 215 K N 1.414 121.738 120.400 -0.128 0.000 2.182 215 K HA 0.232 4.404 4.320 -0.247 0.000 0.262 215 K C -0.484 176.062 176.600 -0.090 0.000 0.957 215 K CA -0.578 55.644 56.287 -0.109 0.000 0.842 215 K CB 0.872 33.314 32.500 -0.097 0.000 1.099 215 K HN 0.441 nan 8.250 nan 0.000 0.438 216 N N 0.530 119.172 118.700 -0.097 0.000 2.491 216 N HA 0.110 4.702 4.740 -0.247 0.000 0.279 216 N C 0.072 175.529 175.510 -0.088 0.000 1.236 216 N CA -0.439 52.559 53.050 -0.087 0.000 0.982 216 N CB 0.422 38.852 38.487 -0.094 0.000 1.194 216 N HN 0.322 nan 8.380 nan 0.000 0.582 217 D N -1.007 119.348 120.400 -0.075 0.000 2.351 217 D HA -0.025 4.467 4.640 -0.247 0.000 0.216 217 D C 0.804 177.057 176.300 -0.078 0.000 0.968 217 D CA 0.900 54.861 54.000 -0.066 0.000 0.899 217 D CB -0.326 40.443 40.800 -0.051 0.000 0.907 217 D HN 0.686 nan 8.370 nan 0.000 0.514 218 A N 0.205 122.959 122.820 -0.110 0.000 2.337 218 A HA 0.025 4.197 4.320 -0.247 0.000 0.227 218 A C 0.830 178.336 177.584 -0.130 0.000 1.259 218 A CA -0.136 51.828 52.037 -0.122 0.000 0.870 218 A CB -0.528 18.372 19.000 -0.166 0.000 0.927 218 A HN 0.259 nan 8.150 nan 0.000 0.497 219 N N -0.462 118.169 118.700 -0.114 0.000 2.754 219 N HA -0.165 4.427 4.740 -0.247 0.000 0.248 219 N C -0.847 174.588 175.510 -0.125 0.000 1.093 219 N CA 0.737 53.726 53.050 -0.102 0.000 0.699 219 N CB -1.131 37.310 38.487 -0.078 0.000 1.016 219 N HN 0.784 nan 8.380 nan 0.000 0.552 220 N N 0.348 118.943 118.700 -0.174 0.000 2.370 220 N HA 0.265 4.857 4.740 -0.247 0.000 0.303 220 N C -1.097 174.338 175.510 -0.124 0.000 1.103 220 N CA -0.631 52.301 53.050 -0.196 0.000 0.848 220 N CB 1.227 39.443 38.487 -0.451 0.000 1.235 220 N HN 0.145 nan 8.380 nan 0.000 0.496 221 E N 1.311 121.473 120.200 -0.064 0.000 2.331 221 E HA 0.139 4.341 4.350 -0.247 0.000 0.272 221 E C -0.574 176.033 176.600 0.011 0.000 1.036 221 E CA -0.256 56.093 56.400 -0.085 0.000 0.864 221 E CB 0.943 30.558 29.700 -0.141 0.000 1.035 221 E HN 0.484 nan 8.360 nan 0.000 0.408 222 Q N 1.260 121.019 119.800 -0.067 0.000 2.511 222 Q HA 0.395 4.587 4.340 -0.247 0.000 0.289 222 Q C -1.416 174.481 176.000 -0.172 0.000 1.021 222 Q CA -1.061 54.745 55.803 0.006 0.000 0.785 222 Q CB 0.975 29.811 28.738 0.164 0.000 1.472 222 Q HN 0.409 nan 8.270 nan 0.000 0.411 223 W N 1.280 122.552 121.300 -0.047 0.000 2.322 223 W HA 0.405 4.917 4.660 -0.247 0.000 0.307 223 W C -0.640 175.998 176.519 0.199 0.000 1.220 223 W CA 0.293 57.627 57.345 -0.019 0.000 1.210 223 W CB 1.044 30.356 29.460 -0.246 0.000 1.223 223 W HN 0.436 nan 8.180 nan 0.000 0.511 224 D N 1.430 122.113 120.400 0.471 0.000 2.481 224 D HA 0.322 4.814 4.640 -0.247 0.000 0.244 224 D C -0.460 176.047 176.300 0.344 0.000 1.057 224 D CA -0.487 53.740 54.000 0.378 0.000 0.848 224 D CB 2.001 42.881 40.800 0.134 0.000 1.388 224 D HN 0.210 nan 8.370 nan 0.000 0.475 225 S N 0.802 116.565 115.700 0.105 0.000 2.578 225 S HA 0.283 4.605 4.470 -0.247 0.000 0.301 225 S C 0.964 175.415 174.600 -0.249 0.000 1.091 225 S CA -0.694 57.310 58.200 -0.326 0.000 1.032 225 S CB 1.798 64.501 63.200 -0.828 0.000 1.064 225 S HN 0.196 nan 8.310 nan 0.000 0.508 226 K N 1.642 121.877 120.400 -0.274 0.000 2.283 226 K HA 0.014 4.186 4.320 -0.247 0.000 0.202 226 K C 1.795 178.225 176.600 -0.284 0.000 1.048 226 K CA 0.793 56.950 56.287 -0.216 0.000 0.948 226 K CB -0.954 31.441 32.500 -0.175 0.000 0.742 226 K HN 0.519 nan 8.250 nan 0.000 0.458 227 S N -0.188 115.245 115.700 -0.445 0.000 2.481 227 S HA 0.034 4.356 4.470 -0.247 0.000 0.231 227 S C 1.262 175.444 174.600 -0.696 0.000 0.996 227 S CA 1.040 58.864 58.200 -0.627 0.000 0.942 227 S CB -0.100 62.524 63.200 -0.961 0.000 0.768 227 S HN 0.656 nan 8.310 nan 0.000 0.520 228 G N -0.537 107.967 108.800 -0.493 0.000 2.184 228 G HA2 -0.183 3.629 3.960 -0.247 0.000 0.206 228 G HA3 -0.183 3.629 3.960 -0.247 0.000 0.206 228 G C -0.145 174.733 174.900 -0.038 0.000 0.995 228 G CA -0.147 44.809 45.100 -0.239 0.000 0.651 228 G HN 0.394 nan 8.290 nan 0.000 0.511 229 Y N 0.211 120.531 120.300 0.033 0.000 2.334 229 Y HA 0.818 5.220 4.550 -0.246 0.000 0.325 229 Y C 0.733 176.790 175.900 0.261 0.000 1.308 229 Y CA -0.979 57.201 58.100 0.134 0.000 1.389 229 Y CB 0.808 39.414 38.460 0.243 0.000 1.328 229 Y HN 0.432 nan 8.280 nan 0.000 0.532 230 M N 0.627 120.443 119.600 0.360 0.000 2.618 230 M HA 0.803 5.135 4.480 -0.247 0.000 0.281 230 M C -1.582 174.695 176.300 -0.037 0.000 1.267 230 M CA -0.809 54.615 55.300 0.207 0.000 0.845 230 M CB 2.473 35.061 32.600 -0.020 0.000 1.732 230 M HN 0.287 nan 8.290 nan 0.000 0.461 231 M N 2.195 121.754 119.600 -0.068 0.000 2.446 231 M HA 0.558 4.890 4.480 -0.247 0.000 0.294 231 M C -1.410 174.939 176.300 0.082 0.000 1.158 231 M CA -0.438 54.824 55.300 -0.063 0.000 0.899 231 M CB 2.222 34.577 32.600 -0.408 0.000 1.687 231 M HN 0.892 nan 8.290 nan 0.000 0.455 232 L N 3.394 124.705 121.223 0.146 0.000 2.436 232 L HA 0.210 4.402 4.340 -0.247 0.000 0.265 232 L C -1.269 175.707 176.870 0.177 0.000 1.168 232 L CA -1.407 53.464 54.840 0.050 0.000 0.815 232 L CB 0.102 42.137 42.059 -0.040 0.000 1.109 232 L HN 0.442 nan 8.230 nan 0.000 0.462 233 P HA -0.209 nan 4.420 nan 0.000 0.216 233 P C 1.522 178.954 177.300 0.220 0.000 1.154 233 P CA 1.835 65.107 63.100 0.286 0.000 0.865 233 P CB -0.133 31.694 31.700 0.212 0.000 0.789 234 T N -3.706 110.941 114.554 0.156 0.000 2.788 234 T HA -0.148 4.054 4.350 -0.247 0.000 0.268 234 T C 1.468 176.247 174.700 0.131 0.000 1.044 234 T CA 1.378 63.574 62.100 0.161 0.000 1.139 234 T CB -1.059 67.907 68.868 0.164 0.000 0.867 234 T HN 0.034 nan 8.240 nan 0.000 0.454 235 D N 0.343 120.829 120.400 0.143 0.000 2.117 235 D HA -0.073 4.419 4.640 -0.247 0.000 0.197 235 D C 1.695 177.990 176.300 -0.008 0.000 0.987 235 D CA 1.141 55.229 54.000 0.147 0.000 0.829 235 D CB -0.531 40.431 40.800 0.271 0.000 0.961 235 D HN 0.510 nan 8.370 nan 0.000 0.460 236 Y N 1.669 121.853 120.300 -0.193 0.000 2.352 236 Y HA -0.199 4.203 4.550 -0.247 0.000 0.292 236 Y C 2.403 178.145 175.900 -0.263 0.000 1.136 236 Y CA 1.441 59.280 58.100 -0.435 0.000 1.227 236 Y CB -0.117 37.881 38.460 -0.769 0.000 0.991 236 Y HN -0.057 nan 8.280 nan 0.000 0.545 237 S N -0.276 115.436 115.700 0.019 0.000 2.469 237 S HA -0.181 4.141 4.470 -0.247 0.000 0.238 237 S C 1.830 176.446 174.600 0.026 0.000 0.998 237 S CA 1.253 59.489 58.200 0.060 0.000 0.957 237 S CB -0.865 62.439 63.200 0.174 0.000 0.764 237 S HN 0.574 nan 8.310 nan 0.000 0.514 238 L N 1.108 122.297 121.223 -0.057 0.000 2.275 238 L HA 0.061 4.253 4.340 -0.247 0.000 0.215 238 L C 2.312 179.154 176.870 -0.046 0.000 1.119 238 L CA 1.299 56.123 54.840 -0.027 0.000 0.790 238 L CB -0.617 41.381 42.059 -0.101 0.000 0.919 238 L HN 0.571 nan 8.230 nan 0.000 0.443 239 I N -4.722 115.701 120.570 -0.246 0.000 3.860 239 I HA -0.018 4.004 4.170 -0.247 0.000 0.319 239 I C 1.920 177.909 176.117 -0.214 0.000 1.279 239 I CA 0.265 61.409 61.300 -0.261 0.000 1.220 239 I CB -0.074 37.673 38.000 -0.422 0.000 1.027 239 I HN 0.191 nan 8.210 nan 0.000 0.428 240 Q N 1.385 121.080 119.800 -0.174 0.000 2.123 240 Q HA 0.012 4.204 4.340 -0.247 0.000 0.196 240 Q C 0.714 176.706 176.000 -0.014 0.000 0.958 240 Q CA 0.701 56.460 55.803 -0.074 0.000 0.841 240 Q CB 0.106 28.839 28.738 -0.007 0.000 0.915 240 Q HN 0.519 nan 8.270 nan 0.000 0.455 241 D N 0.972 121.390 120.400 0.029 0.000 2.390 241 D HA -0.008 4.484 4.640 -0.247 0.000 0.249 241 D C -1.734 174.549 176.300 -0.029 0.000 1.144 241 D CA -1.697 52.298 54.000 -0.008 0.000 0.880 241 D CB 1.452 42.225 40.800 -0.045 0.000 1.182 241 D HN -0.029 nan 8.370 nan 0.000 0.451 242 P HA -0.081 nan 4.420 nan 0.000 0.221 242 P C 0.926 178.190 177.300 -0.061 0.000 1.150 242 P CA 0.933 64.003 63.100 -0.050 0.000 0.800 242 P CB 0.496 32.167 31.700 -0.048 0.000 0.787 243 K N -1.343 118.989 120.400 -0.113 0.000 2.076 243 K HA -0.078 4.094 4.320 -0.247 0.000 0.204 243 K C 2.340 178.929 176.600 -0.017 0.000 1.051 243 K CA 1.072 57.294 56.287 -0.108 0.000 0.949 243 K CB -0.490 31.898 32.500 -0.187 0.000 0.726 243 K HN 0.060 nan 8.250 nan 0.000 0.443 244 Y N 1.422 121.696 120.300 -0.043 0.000 2.128 244 Y HA -0.211 4.191 4.550 -0.247 0.000 0.284 244 Y C 2.275 178.129 175.900 -0.075 0.000 1.154 244 Y CA 0.497 58.568 58.100 -0.049 0.000 1.149 244 Y CB -0.936 37.507 38.460 -0.027 0.000 0.976 244 Y HN -0.006 nan 8.280 nan 0.000 0.505 245 L N -0.394 120.884 121.223 0.091 0.000 2.043 245 L HA -0.239 3.953 4.340 -0.247 0.000 0.212 245 L C 2.283 179.129 176.870 -0.041 0.000 1.075 245 L CA 2.076 56.914 54.840 -0.003 0.000 0.752 245 L CB -0.998 41.041 42.059 -0.032 0.000 0.891 245 L HN 0.041 nan 8.230 nan 0.000 0.432 246 S N -0.380 115.293 115.700 -0.045 0.000 2.382 246 S HA -0.126 4.196 4.470 -0.247 0.000 0.228 246 S C 1.908 176.424 174.600 -0.141 0.000 1.027 246 S CA 1.787 59.940 58.200 -0.078 0.000 0.991 246 S CB -0.470 62.690 63.200 -0.066 0.000 0.823 246 S HN 0.532 nan 8.310 nan 0.000 0.469 247 I N 0.884 121.359 120.570 -0.159 0.000 2.286 247 I HA -0.102 3.920 4.170 -0.247 0.000 0.245 247 I C 2.147 177.983 176.117 -0.468 0.000 1.104 247 I CA 0.642 61.728 61.300 -0.356 0.000 1.397 247 I CB -0.551 37.283 38.000 -0.276 0.000 1.072 247 I HN 0.110 nan 8.210 nan 0.000 0.417 248 V N 1.321 121.106 119.914 -0.216 0.000 2.324 248 V HA -0.337 3.635 4.120 -0.247 0.000 0.250 248 V C 2.444 178.448 176.094 -0.151 0.000 1.060 248 V CA 2.038 64.269 62.300 -0.115 0.000 1.042 248 V CB -0.738 31.102 31.823 0.029 0.000 0.650 248 V HN 0.419 nan 8.190 nan 0.000 0.450 249 K N -0.369 119.951 120.400 -0.133 0.000 2.148 249 K HA -0.189 3.983 4.320 -0.247 0.000 0.204 249 K C 2.221 178.744 176.600 -0.128 0.000 1.050 249 K CA 1.432 57.660 56.287 -0.098 0.000 0.942 249 K CB -0.150 32.305 32.500 -0.075 0.000 0.724 249 K HN 0.605 nan 8.250 nan 0.000 0.446 250 E N 0.183 120.250 120.200 -0.220 0.000 2.072 250 E HA -0.198 4.004 4.350 -0.247 0.000 0.191 250 E C 1.428 177.953 176.600 -0.125 0.000 0.985 250 E CA 1.137 57.418 56.400 -0.199 0.000 0.801 250 E CB 0.021 29.547 29.700 -0.289 0.000 0.750 250 E HN 0.284 nan 8.360 nan 0.000 0.452 251 Y N 0.064 120.198 120.300 -0.278 0.000 2.373 251 Y HA 0.062 4.465 4.550 -0.245 0.000 0.293 251 Y C 2.247 177.974 175.900 -0.287 0.000 1.129 251 Y CA 0.627 58.481 58.100 -0.411 0.000 1.226 251 Y CB -0.819 36.947 38.460 -1.155 0.000 1.000 251 Y HN 0.172 nan 8.280 nan 0.000 0.549 252 A N -0.076 122.717 122.820 -0.045 0.000 2.014 252 A HA -0.119 4.053 4.320 -0.247 0.000 0.218 252 A C 1.800 179.404 177.584 0.033 0.000 1.163 252 A CA 1.377 53.440 52.037 0.042 0.000 0.652 252 A CB -0.385 18.645 19.000 0.051 0.000 0.808 252 A HN 0.390 nan 8.150 nan 0.000 0.449 253 N N -0.341 118.369 118.700 0.018 0.000 2.230 253 N HA 0.040 4.632 4.740 -0.247 0.000 0.202 253 N C -0.909 174.620 175.510 0.032 0.000 1.119 253 N CA 0.279 53.340 53.050 0.018 0.000 0.851 253 N CB 0.716 39.204 38.487 0.000 0.000 0.990 253 N HN 0.348 nan 8.380 nan 0.000 0.497 254 D N 0.409 120.848 120.400 0.063 0.000 2.351 254 D HA 0.123 4.615 4.640 -0.247 0.000 0.235 254 D C 0.674 177.039 176.300 0.108 0.000 1.331 254 D CA -0.195 53.851 54.000 0.076 0.000 0.959 254 D CB 0.805 41.659 40.800 0.091 0.000 1.432 254 D HN -0.147 nan 8.370 nan 0.000 0.544 255 Q N 1.163 120.985 119.800 0.037 0.000 2.061 255 Q HA -0.186 4.006 4.340 -0.247 0.000 0.204 255 Q C 0.840 176.783 176.000 -0.095 0.000 0.984 255 Q CA 1.848 57.635 55.803 -0.028 0.000 0.846 255 Q CB 0.204 28.836 28.738 -0.177 0.000 0.902 255 Q HN 0.477 nan 8.270 nan 0.000 0.421 256 D N 0.225 120.572 120.400 -0.089 0.000 2.097 256 D HA -0.178 4.314 4.640 -0.247 0.000 0.197 256 D C 1.779 178.131 176.300 0.086 0.000 0.984 256 D CA 1.183 55.157 54.000 -0.042 0.000 0.826 256 D CB 0.061 40.845 40.800 -0.027 0.000 0.973 256 D HN -0.082 nan 8.370 nan 0.000 0.460 257 K N -0.318 120.152 120.400 0.117 0.000 2.044 257 K HA -0.167 4.005 4.320 -0.247 0.000 0.210 257 K C 1.951 178.663 176.600 0.188 0.000 1.049 257 K CA 1.245 57.634 56.287 0.170 0.000 0.927 257 K CB -0.955 31.671 32.500 0.211 0.000 0.713 257 K HN 0.250 nan 8.250 nan 0.000 0.443 258 F N 0.104 120.053 119.950 -0.000 0.000 2.134 258 F HA -0.097 4.284 4.527 -0.243 0.000 0.299 258 F C 1.636 177.480 175.800 0.074 0.000 1.097 258 F CA 1.220 59.018 58.000 -0.335 0.000 1.264 258 F CB -0.591 38.198 39.000 -0.352 0.000 1.001 258 F HN -0.002 nan 8.300 nan 0.000 0.479 259 F N 1.339 121.108 119.950 -0.301 0.000 2.126 259 F HA -0.142 4.237 4.527 -0.247 0.000 0.299 259 F C 2.422 178.100 175.800 -0.203 0.000 1.096 259 F CA 1.604 59.401 58.000 -0.339 0.000 1.255 259 F CB -1.095 37.822 39.000 -0.139 0.000 0.997 259 F HN -0.014 nan 8.300 nan 0.000 0.479 260 K N -0.230 120.223 120.400 0.088 0.000 2.025 260 K HA -0.166 4.006 4.320 -0.247 0.000 0.207 260 K C 1.761 178.370 176.600 0.016 0.000 1.049 260 K CA 1.605 57.919 56.287 0.046 0.000 0.933 260 K CB -0.300 32.238 32.500 0.064 0.000 0.714 260 K HN 0.085 nan 8.250 nan 0.000 0.438 261 D N 0.318 120.735 120.400 0.028 0.000 2.117 261 D HA -0.164 4.328 4.640 -0.247 0.000 0.197 261 D C 1.578 177.890 176.300 0.020 0.000 0.987 261 D CA 0.864 54.897 54.000 0.056 0.000 0.829 261 D CB -0.200 40.689 40.800 0.148 0.000 0.961 261 D HN 0.078 nan 8.370 nan 0.000 0.460 262 F N 0.992 120.810 119.950 -0.220 0.000 2.134 262 F HA -0.188 4.191 4.527 -0.247 0.000 0.299 262 F C 2.492 178.223 175.800 -0.114 0.000 1.097 262 F CA 1.463 59.340 58.000 -0.206 0.000 1.264 262 F CB -0.383 38.360 39.000 -0.429 0.000 1.001 262 F HN -0.146 nan 8.300 nan 0.000 0.479 263 S N 0.124 115.753 115.700 -0.117 0.000 2.359 263 S HA -0.245 4.077 4.470 -0.247 0.000 0.224 263 S C 2.119 176.638 174.600 -0.135 0.000 1.035 263 S CA 1.833 59.949 58.200 -0.139 0.000 1.018 263 S CB -0.358 62.803 63.200 -0.064 0.000 0.876 263 S HN 0.497 nan 8.310 nan 0.000 0.448 264 K N 0.695 121.042 120.400 -0.090 0.000 2.057 264 K HA -0.009 4.163 4.320 -0.247 0.000 0.207 264 K C 2.392 178.939 176.600 -0.088 0.000 1.049 264 K CA 1.268 57.513 56.287 -0.070 0.000 0.931 264 K CB -0.370 32.111 32.500 -0.031 0.000 0.714 264 K HN 0.437 nan 8.250 nan 0.000 0.440 265 A N 0.694 123.447 122.820 -0.111 0.000 1.929 265 A HA -0.132 4.040 4.320 -0.247 0.000 0.216 265 A C 1.941 179.464 177.584 -0.101 0.000 1.176 265 A CA 0.930 52.916 52.037 -0.085 0.000 0.628 265 A CB -0.534 18.432 19.000 -0.057 0.000 0.816 265 A HN 0.283 nan 8.150 nan 0.000 0.444 266 F N 0.807 120.459 119.950 -0.496 0.000 2.186 266 F HA -0.080 4.298 4.527 -0.248 0.000 0.299 266 F C 2.182 177.862 175.800 -0.200 0.000 1.090 266 F CA 1.691 59.411 58.000 -0.466 0.000 1.307 266 F CB -0.291 38.179 39.000 -0.883 0.000 1.019 266 F HN 0.472 nan 8.300 nan 0.000 0.489 267 E N 0.287 120.400 120.200 -0.146 0.000 2.072 267 E HA -0.271 3.931 4.350 -0.247 0.000 0.191 267 E C 2.365 178.872 176.600 -0.155 0.000 0.985 267 E CA 1.325 57.631 56.400 -0.157 0.000 0.801 267 E CB -0.273 29.365 29.700 -0.103 0.000 0.750 267 E HN 0.413 nan 8.360 nan 0.000 0.452 268 K N 0.463 120.794 120.400 -0.116 0.000 2.063 268 K HA -0.205 3.967 4.320 -0.247 0.000 0.208 268 K C 2.319 178.851 176.600 -0.114 0.000 1.048 268 K CA 1.365 57.593 56.287 -0.097 0.000 0.928 268 K CB -0.247 32.222 32.500 -0.052 0.000 0.713 268 K HN 0.192 nan 8.250 nan 0.000 0.442 269 L N 1.504 122.679 121.223 -0.081 0.000 2.042 269 L HA -0.144 4.048 4.340 -0.247 0.000 0.210 269 L C 1.974 178.776 176.870 -0.113 0.000 1.076 269 L CA 1.584 56.407 54.840 -0.027 0.000 0.749 269 L CB -0.240 41.869 42.059 0.084 0.000 0.893 269 L HN 0.253 nan 8.230 nan 0.000 0.432 270 L N -1.165 119.934 121.223 -0.208 0.000 2.291 270 L HA -0.095 4.097 4.340 -0.247 0.000 0.214 270 L C 1.962 178.751 176.870 -0.136 0.000 1.120 270 L CA 0.883 55.612 54.840 -0.185 0.000 0.799 270 L CB -0.322 41.593 42.059 -0.241 0.000 0.925 270 L HN 0.366 nan 8.230 nan 0.000 0.446 271 E N -0.975 119.134 120.200 -0.152 0.000 2.476 271 E HA 0.046 4.248 4.350 -0.247 0.000 0.199 271 E C 0.043 176.497 176.600 -0.243 0.000 1.021 271 E CA -0.384 55.958 56.400 -0.097 0.000 0.907 271 E CB 0.404 30.100 29.700 -0.007 0.000 0.974 271 E HN 0.322 nan 8.360 nan 0.000 0.489 272 N N 0.680 119.111 118.700 -0.450 0.000 2.412 272 N HA -0.030 4.562 4.740 -0.247 0.000 0.258 272 N C 0.958 175.791 175.510 -1.129 0.000 1.236 272 N CA 1.426 53.882 53.050 -0.990 0.000 0.882 272 N CB 1.079 38.651 38.487 -1.526 0.000 1.066 272 N HN 0.336 nan 8.380 nan 0.000 0.465 273 G N 1.474 109.714 108.800 -0.934 0.000 2.225 273 G HA2 -0.270 3.542 3.960 -0.247 0.000 0.254 273 G HA3 -0.270 3.542 3.960 -0.247 0.000 0.254 273 G C 0.154 174.965 174.900 -0.148 0.000 0.988 273 G CA -0.079 44.849 45.100 -0.286 0.000 0.625 273 G HN 0.549 nan 8.290 nan 0.000 0.527 274 I N 1.964 122.384 120.570 -0.249 0.000 2.353 274 I HA 0.409 4.431 4.170 -0.247 0.000 0.293 274 I C 0.217 176.083 176.117 -0.417 0.000 0.992 274 I CA -0.504 60.594 61.300 -0.338 0.000 1.268 274 I CB 1.774 39.498 38.000 -0.460 0.000 1.387 274 I HN -0.023 nan 8.210 nan 0.000 0.478 275 T N 6.327 120.642 114.554 -0.398 0.000 2.767 275 T HA 0.446 4.648 4.350 -0.247 0.000 0.288 275 T C -0.501 173.967 174.700 -0.386 0.000 0.963 275 T CA -0.192 61.738 62.100 -0.283 0.000 1.019 275 T CB 0.210 68.981 68.868 -0.161 0.000 0.923 275 T HN 0.106 nan 8.240 nan 0.000 0.468 276 F N 4.153 124.067 119.950 -0.059 0.000 2.385 276 F HA 0.391 4.775 4.527 -0.240 0.000 0.360 276 F C -1.743 174.026 175.800 -0.052 0.000 1.122 276 F CA -2.550 55.411 58.000 -0.066 0.000 1.090 276 F CB 0.495 39.431 39.000 -0.106 0.000 1.150 276 F HN 0.354 nan 8.300 nan 0.000 0.472 277 P HA 0.009 nan 4.420 nan 0.000 0.267 277 P C 0.523 177.858 177.300 0.058 0.000 1.200 277 P CA -0.285 62.853 63.100 0.064 0.000 0.772 277 P CB 0.774 32.505 31.700 0.052 0.000 0.855 278 K N 2.359 122.777 120.400 0.030 0.000 2.147 278 K HA -0.195 3.977 4.320 -0.247 0.000 0.205 278 K C 1.150 177.752 176.600 0.004 0.000 1.049 278 K CA 1.982 58.276 56.287 0.011 0.000 0.936 278 K CB -0.629 31.873 32.500 0.004 0.000 0.722 278 K HN 0.429 nan 8.250 nan 0.000 0.446 279 D N 0.713 121.121 120.400 0.014 0.000 2.363 279 D HA -0.006 4.486 4.640 -0.247 0.000 0.226 279 D C 0.290 176.600 176.300 0.017 0.000 1.020 279 D CA 0.303 54.310 54.000 0.013 0.000 0.892 279 D CB -0.087 40.724 40.800 0.019 0.000 0.900 279 D HN 0.360 nan 8.370 nan 0.000 0.531 280 A N 1.723 124.557 122.820 0.023 0.000 2.406 280 A HA 0.388 4.560 4.320 -0.247 0.000 0.243 280 A C -1.926 175.635 177.584 -0.039 0.000 1.082 280 A CA -0.891 51.159 52.037 0.021 0.000 0.786 280 A CB -0.349 18.695 19.000 0.074 0.000 1.029 280 A HN 0.162 nan 8.150 nan 0.000 0.495 281 P HA 0.159 nan 4.420 nan 0.000 0.269 281 P C -0.140 177.010 177.300 -0.250 0.000 1.215 281 P CA -0.193 62.848 63.100 -0.098 0.000 0.780 281 P CB 0.347 32.024 31.700 -0.039 0.000 0.898 282 S N 2.589 118.157 115.700 -0.220 0.000 2.569 282 S HA 0.148 4.470 4.470 -0.247 0.000 0.274 282 S C -2.002 172.296 174.600 -0.503 0.000 1.353 282 S CA -0.506 57.519 58.200 -0.292 0.000 1.023 282 S CB -1.122 61.970 63.200 -0.181 0.000 0.876 282 S HN 0.441 nan 8.310 nan 0.000 0.540 283 P HA 0.163 nan 4.420 nan 0.000 0.269 283 P C -0.737 176.312 177.300 -0.418 0.000 1.209 283 P CA -0.025 62.747 63.100 -0.546 0.000 0.776 283 P CB 0.189 31.675 31.700 -0.356 0.000 0.876 284 F N 1.827 121.691 119.950 -0.143 0.000 2.375 284 F HA 0.319 4.659 4.527 -0.311 0.000 0.333 284 F C 0.817 176.390 175.800 -0.378 0.000 1.104 284 F CA -0.474 57.369 58.000 -0.261 0.000 1.149 284 F CB 0.191 38.947 39.000 -0.406 0.000 1.190 284 F HN 0.060 nan 8.300 nan 0.000 0.533 285 I N 4.237 124.709 120.570 -0.165 0.000 2.390 285 I HA 0.217 4.239 4.170 -0.247 0.000 0.283 285 I C -0.737 175.259 176.117 -0.201 0.000 1.016 285 I CA -0.571 60.629 61.300 -0.167 0.000 1.151 285 I CB 0.461 38.415 38.000 -0.077 0.000 1.293 285 I HN 0.294 nan 8.210 nan 0.000 0.458 286 F N 5.527 125.496 119.950 0.032 0.000 2.399 286 F HA 0.287 4.683 4.527 -0.218 0.000 0.342 286 F C 1.229 176.844 175.800 -0.308 0.000 1.106 286 F CA -0.420 57.429 58.000 -0.252 0.000 1.196 286 F CB 0.680 39.201 39.000 -0.798 0.000 1.163 286 F HN 0.276 nan 8.300 nan 0.000 0.547 287 K N 1.074 121.428 120.400 -0.076 0.000 2.154 287 K HA 0.334 4.506 4.320 -0.247 0.000 0.264 287 K C 0.128 176.653 176.600 -0.126 0.000 1.008 287 K CA -0.542 55.710 56.287 -0.057 0.000 0.937 287 K CB 0.546 33.056 32.500 0.018 0.000 1.002 287 K HN 0.723 nan 8.250 nan 0.000 0.469 288 T N -1.382 113.188 114.554 0.026 0.000 2.788 288 T HA 0.188 4.390 4.350 -0.247 0.000 0.287 288 T C 1.776 176.570 174.700 0.156 0.000 1.007 288 T CA -0.754 61.446 62.100 0.166 0.000 1.005 288 T CB 0.474 69.435 68.868 0.154 0.000 1.012 288 T HN 0.478 nan 8.240 nan 0.000 0.530 289 L N 0.049 121.391 121.223 0.198 0.000 2.013 289 L HA -0.133 4.059 4.340 -0.247 0.000 0.212 289 L C 3.058 179.983 176.870 0.091 0.000 1.073 289 L CA 2.158 57.076 54.840 0.130 0.000 0.753 289 L CB -0.716 41.409 42.059 0.110 0.000 0.890 289 L HN 0.920 nan 8.230 nan 0.000 0.432 290 E N 0.593 120.847 120.200 0.090 0.000 2.085 290 E HA -0.269 3.933 4.350 -0.247 0.000 0.194 290 E C 1.929 178.566 176.600 0.061 0.000 0.994 290 E CA 1.611 58.053 56.400 0.070 0.000 0.801 290 E CB 0.024 29.766 29.700 0.070 0.000 0.743 290 E HN 0.512 nan 8.360 nan 0.000 0.453 291 E N -0.220 120.018 120.200 0.064 0.000 2.268 291 E HA -0.161 4.041 4.350 -0.247 0.000 0.195 291 E C 1.898 178.526 176.600 0.047 0.000 0.995 291 E CA 0.729 57.159 56.400 0.050 0.000 0.836 291 E CB 0.089 29.817 29.700 0.045 0.000 0.763 291 E HN 0.376 nan 8.360 nan 0.000 0.491 292 Q N -0.828 119.004 119.800 0.054 0.000 2.392 292 Q HA 0.092 4.284 4.340 -0.247 0.000 0.203 292 Q C 0.901 176.929 176.000 0.046 0.000 0.917 292 Q CA 0.367 56.200 55.803 0.050 0.000 0.939 292 Q CB 0.966 29.737 28.738 0.055 0.000 1.063 292 Q HN 0.353 nan 8.270 nan 0.000 0.516 293 G N 0.912 109.740 108.800 0.047 0.000 2.160 293 G HA2 -0.271 3.541 3.960 -0.247 0.000 0.251 293 G HA3 -0.271 3.541 3.960 -0.247 0.000 0.251 293 G C 0.021 174.946 174.900 0.042 0.000 1.008 293 G CA 0.193 45.318 45.100 0.041 0.000 0.724 293 G HN 0.222 nan 8.290 nan 0.000 0.514 294 L N 0.000 121.253 121.223 0.049 0.000 2.949 294 L HA 0.000 4.192 4.340 -0.247 0.000 0.249 294 L CA 0.000 54.869 54.840 0.048 0.000 0.813 294 L CB 0.000 42.091 42.059 0.053 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502